[4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate

C32H41ClO6 — CID 134246766

IUPAC[4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(CCc1ccc(CCc2ccc(CCCCC)cc2)c(Cl)c1)COC(=O)C(=C)CO
InChIInChI=1S/C32H41ClO6/c1-4-5-6-7-25-8-10-26(11-9-25)14-16-29-17-15-27(18-30(29)33)12-13-28(21-38-31(36)23(2)19-34)22-39-32(37)24(3)20-35/h8-11,15,17-18,28,34-35H,2-7,12-14,16,19-22H2,1H3
InChIKeyXWCUPDFVAFKXGJ-UHFFFAOYSA-N
MW557.13 g/mol
LogP5.59
Rot. Bonds18

About [4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate

[4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246766) has the molecular formula C32H41ClO6 and a molecular weight of 557.13 g/mol. Its IUPAC name is [4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134246766
Molecular FormulaC32H41ClO6
Molecular Weight557.13 g/mol
Exact Mass556.26
IUPAC Name[4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(CCc1ccc(CCc2ccc(CCCCC)cc2)c(Cl)c1)COC(=O)C(=C)CO
InChIInChI=1S/C32H41ClO6/c1-4-5-6-7-25-8-10-26(11-9-25)14-16-29-17-15-27(18-30(29)33)12-13-28(21-38-31(36)23(2)19-34)22-39-32(37)24(3)20-35/h8-11,15,17-18,28,34-35H,2-7,12-14,16,19-22H2,1H3
InChIKeyXWCUPDFVAFKXGJ-UHFFFAOYSA-N
XLogP5.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.13
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246752
[2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245227
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylphenyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710884
[2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246084
[2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245815
[2-[4-(3-fluoro-4-pentylphenyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245790
[4-[3-ethyl-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304365
[4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244778
[2-[4-[4-[4-[2-(3-ethyl-4-pentylphenyl)ethyl]phenyl]cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245651
[4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304374
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246766) is [4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(CCc1ccc(CCc2ccc(CCCCC)cc2)c(Cl)c1)COC(=O)C(=C)CO.
What is the InChIKey of [4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is XWCUPDFVAFKXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClO6/c1-4-5-6-7-25-8-10-26(11-9-25)14-16-29-17-15-27(18-30(29)33)12-13-28(21-38-31(36)23(2)19-34)22-39-32(37)24(3)20-35/h8-11,15,17-18,28,34-35H,2-7,12-14,16,19-22H2,1H3.
What are the key properties of [4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
[4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 557.13 g/mol, XLogP of 5.59, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).