(2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate

C44H57ClO4 — CID 101288355

IUPAC(2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
SMILESCCCCCCCCCCc1c(OC)cc(CCCCC)cc1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c1ccc(OC)c(Cl)c1
InChIInChI=1S/C44H57ClO4/c1-5-7-9-10-11-19-22-26-30-39-42(48-4)35-38(29-24-8-6-2)36-43(39)49-44(46)31-27-23-20-17-15-13-12-14-16-18-21-25-28-37-32-33-41(47-3)40(45)34-37/h12-18,20-21,23,25,27-28,31-36H,5-11,19,22,24,26,29-30H2,1-4H3/b13-12+,16-14+,17-15+,21-18+,23-20+,28-25+,31-27+
InChIKeyXMEQBYQYNLQJKW-YWQQEQLZSA-N
MW685.39 g/mol
LogP12.73
Rot. Bonds24

About (2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate

(2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate (PubChem CID 101288355) has the molecular formula C44H57ClO4 and a molecular weight of 685.39 g/mol. Its IUPAC name is (2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate.

Molecular Properties

Compound Name(2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
PubChem CID101288355
Molecular FormulaC44H57ClO4
Molecular Weight685.39 g/mol
Exact Mass684.39
IUPAC Name(2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
SMILESCCCCCCCCCCc1c(OC)cc(CCCCC)cc1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c1ccc(OC)c(Cl)c1
InChIInChI=1S/C44H57ClO4/c1-5-7-9-10-11-19-22-26-30-39-42(48-4)35-38(29-24-8-6-2)36-43(39)49-44(46)31-27-23-20-17-15-13-12-14-16-18-21-25-28-37-32-33-41(47-3)40(45)34-37/h12-18,20-21,23,25,27-28,31-36H,5-11,19,22,24,26,29-30H2,1-4H3/b13-12+,16-14+,17-15+,21-18+,23-20+,28-25+,31-27+
InChIKeyXMEQBYQYNLQJKW-YWQQEQLZSA-N
XLogP12.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.39
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
CID 163052284
[3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] (2E,4E,6E,8E,10E,12E,14E)-15-(3,5-dichloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
CID 5376346
[3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
CID 613626
(2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate
CID 630556
[2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate
CID 163036348
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433
4-(3-chloro-4-methoxyphenyl)but-3-enamide
CID 170797760
(E)-3-(3-chloro-4-pentoxyphenyl)-N-hydroxyprop-2-enamide
CID 125487424
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate
CID 54185324

Frequently Asked Questions

What is the IUPAC name of (2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate?
The IUPAC name of (2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate (CID 101288355) is (2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate.
What is the SMILES notation for (2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate?
The canonical SMILES for (2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate is CCCCCCCCCCc1c(OC)cc(CCCCC)cc1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c1ccc(OC)c(Cl)c1.
What is the InChIKey of (2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate?
The InChIKey is XMEQBYQYNLQJKW-YWQQEQLZSA-N. The full InChI is InChI=1S/C44H57ClO4/c1-5-7-9-10-11-19-22-26-30-39-42(48-4)35-38(29-24-8-6-2)36-43(39)49-44(46)31-27-23-20-17-15-13-12-14-16-18-21-25-28-37-32-33-41(47-3)40(45)34-37/h12-18,20-21,23,25,27-28,31-36H,5-11,19,22,24,26,29-30H2,1-4H3/b13-12+,16-14+,17-15+,21-18+,23-20+,28-25+,31-27+.
What are the key properties of (2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate?
(2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate has a molecular weight of 685.39 g/mol, XLogP of 12.73, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate is sourced from PubChem (CID 101288355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).