2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide

C58H64Cl2N2O8 — CID 102241091

IUPAC2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide
SMILESCCCOc1c2cccc1Cc1cc(NC(=O)COc3ccc(CCl)cc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(NC(=O)COc3ccc(CCl)cc3)cc(c1OCCC)C2
InChIInChI=1S/C58H64Cl2N2O8/c1-5-23-65-55-41-11-9-12-42(55)28-46-32-50(62-54(64)38-70-52-21-17-40(36-60)18-22-52)34-48(58(46)68-26-8-4)30-44-14-10-13-43(56(44)66-24-6-2)29-47-33-49(31-45(27-41)57(47)67-25-7-3)61-53(63)37-69-51-19-15-39(35-59)16-20-51/h9-22,31-34H,5-8,23-30,35-38H2,1-4H3,(H,61,63)(H,62,64)
InChIKeyJNZYQNHUYSDPCE-UHFFFAOYSA-N
MW988.06 g/mol
LogP13.03
Rot. Bonds22

About 2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide

2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide (PubChem CID 102241091) has the molecular formula C58H64Cl2N2O8 and a molecular weight of 988.06 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide
PubChem CID102241091
Molecular FormulaC58H64Cl2N2O8
Molecular Weight988.06 g/mol
Exact Mass986.40
IUPAC Name2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide
SMILESCCCOc1c2cccc1Cc1cc(NC(=O)COc3ccc(CCl)cc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(NC(=O)COc3ccc(CCl)cc3)cc(c1OCCC)C2
InChIInChI=1S/C58H64Cl2N2O8/c1-5-23-65-55-41-11-9-12-42(55)28-46-32-50(62-54(64)38-70-52-21-17-40(36-60)18-22-52)34-48(58(46)68-26-8-4)30-44-14-10-13-43(56(44)66-24-6-2)29-47-33-49(31-45(27-41)57(47)67-25-7-3)61-53(63)37-69-51-19-15-39(35-59)16-20-51/h9-22,31-34H,5-8,23-30,35-38H2,1-4H3,(H,61,63)(H,62,64)
InChIKeyJNZYQNHUYSDPCE-UHFFFAOYSA-N
XLogP13.03
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.06
LogP ≤ 513.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide with MolForge

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Related Compounds

ethyl 2-[[17-(2-ethoxy-2-oxoethoxy)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
CID 15447633
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2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-[17-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide
CID 101235702
5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid
CID 50915612
1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea
CID 15784518
1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea
CID 102250772
6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide
CID 102581862
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CID 17096693
N-[3-[[2-(4-bromophenoxy)acetyl]amino]phenyl]butanamide
CID 1371979
2-(4-methylphenoxy)-N-(4-propoxyphenyl)acetamide
CID 4943007
N-(4-methoxyphenyl)-2-(4-propoxyphenoxy)acetamide
CID 4732668
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CID 78775457

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide?
The IUPAC name of 2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide (CID 102241091) is 2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide?
The canonical SMILES for 2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide is CCCOc1c2cccc1Cc1cc(NC(=O)COc3ccc(CCl)cc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(NC(=O)COc3ccc(CCl)cc3)cc(c1OCCC)C2.
What is the InChIKey of 2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide?
The InChIKey is JNZYQNHUYSDPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64Cl2N2O8/c1-5-23-65-55-41-11-9-12-42(55)28-46-32-50(62-54(64)38-70-52-21-17-40(36-60)18-22-52)34-48(58(46)68-26-8-4)30-44-14-10-13-43(56(44)66-24-6-2)29-47-33-49(31-45(27-41)57(47)67-25-7-3)61-53(63)37-69-51-19-15-39(35-59)16-20-51/h9-22,31-34H,5-8,23-30,35-38H2,1-4H3,(H,61,63)(H,62,64).
What are the key properties of 2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide?
2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide has a molecular weight of 988.06 g/mol, XLogP of 13.03, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide is sourced from PubChem (CID 102241091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).