3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate

C40H49IO7 — CID 163673285

IUPAC3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(-c2ccc(-c3ccc(OCCC(I)(COC)COC)c(CCOC(=O)C(=C)C)c3)c(CC)c2)cc1
InChIInChI=1S/C40H49IO7/c1-8-31-24-33(32-13-11-30(12-14-32)10-9-21-47-38(42)28(2)3)15-17-36(31)34-16-18-37(35(25-34)19-22-48-39(43)29(4)5)46-23-20-40(41,26-44-6)27-45-7/h11-18,24-25H,2,4,8-10,19-23,26-27H2,1,3,5-7H3
InChIKeyRDPRKNARLCTLOX-UHFFFAOYSA-N
MW768.73 g/mol
LogP8.53
Rot. Bonds20

About 3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate

3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 163673285) has the molecular formula C40H49IO7 and a molecular weight of 768.73 g/mol. Its IUPAC name is 3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
PubChem CID163673285
Molecular FormulaC40H49IO7
Molecular Weight768.73 g/mol
Exact Mass768.25
IUPAC Name3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(-c2ccc(-c3ccc(OCCC(I)(COC)COC)c(CCOC(=O)C(=C)C)c3)c(CC)c2)cc1
InChIInChI=1S/C40H49IO7/c1-8-31-24-33(32-13-11-30(12-14-32)10-9-21-47-38(42)28(2)3)15-17-36(31)34-16-18-37(35(25-34)19-22-48-39(43)29(4)5)46-23-20-40(41,26-44-6)27-45-7/h11-18,24-25H,2,4,8-10,19-23,26-27H2,1,3,5-7H3
InChIKeyRDPRKNARLCTLOX-UHFFFAOYSA-N
XLogP8.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.73
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 126700924
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 138719699
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-5,5-dimethylhexoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 146589223
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
2-[4-ethyl-2-[3-ethyl-4-(4-pentylphenyl)phenyl]-5-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193598
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 146589262
3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735536
2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 138719753
3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735749
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate (CID 163673285) is 3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(-c2ccc(-c3ccc(OCCC(I)(COC)COC)c(CCOC(=O)C(=C)C)c3)c(CC)c2)cc1.
What is the InChIKey of 3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is RDPRKNARLCTLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49IO7/c1-8-31-24-33(32-13-11-30(12-14-32)10-9-21-47-38(42)28(2)3)15-17-36(31)34-16-18-37(35(25-34)19-22-48-39(43)29(4)5)46-23-20-40(41,26-44-6)27-45-7/h11-18,24-25H,2,4,8-10,19-23,26-27H2,1,3,5-7H3.
What are the key properties of 3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?
3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 768.73 g/mol, XLogP of 8.53, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-ethyl-4-[4-[3-iodo-4-methoxy-3-(methoxymethyl)butoxy]-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 163673285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).