[3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C34H33ClO10 — CID 139761029

IUPAC[3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(CC)OC(=O)C=C)cc3)c(Cl)c2)cc1
InChIInChI=1S/C34H33ClO10/c1-4-25(43-32(37)6-3)22-42-27-15-11-24(12-16-27)34(39)45-30-18-17-28(21-29(30)35)44-33(38)23-9-13-26(14-10-23)40-19-7-8-20-41-31(36)5-2/h5-6,9-18,21,25H,2-4,7-8,19-20,22H2,1H3
InChIKeyJEFHMHFHJKMAAW-UHFFFAOYSA-N
MW637.08 g/mol
LogP6.55
Rot. Bonds17

About [3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 139761029) has the molecular formula C34H33ClO10 and a molecular weight of 637.08 g/mol. Its IUPAC name is [3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID139761029
Molecular FormulaC34H33ClO10
Molecular Weight637.08 g/mol
Exact Mass636.18
IUPAC Name[3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(CC)OC(=O)C=C)cc3)c(Cl)c2)cc1
InChIInChI=1S/C34H33ClO10/c1-4-25(43-32(37)6-3)22-42-27-15-11-24(12-16-27)34(39)45-30-18-17-28(21-29(30)35)44-33(38)23-9-13-26(14-10-23)40-19-7-8-20-41-31(36)5-2/h5-6,9-18,21,25H,2-4,7-8,19-20,22H2,1H3
InChIKeyJEFHMHFHJKMAAW-UHFFFAOYSA-N
XLogP6.55
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.08
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate
CID 58722618
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoyl]oxyphenyl] 4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 160744420
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[4-[4-chloro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 18979586
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[3-tert-butyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352408
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 139761029) is [3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(CC)OC(=O)C=C)cc3)c(Cl)c2)cc1.
What is the InChIKey of [3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is JEFHMHFHJKMAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClO10/c1-4-25(43-32(37)6-3)22-42-27-15-11-24(12-16-27)34(39)45-30-18-17-28(21-29(30)35)44-33(38)23-9-13-26(14-10-23)40-19-7-8-20-41-31(36)5-2/h5-6,9-18,21,25H,2-4,7-8,19-20,22H2,1H3.
What are the key properties of [3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 637.08 g/mol, XLogP of 6.55, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 139761029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).