[3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate

C36H41ClO7 — CID 90265988

IUPAC[3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCC)cc3)c(Cl)c2)cc1C
InChIInChI=1S/C36H41ClO7/c1-4-6-7-8-9-10-13-27-14-17-29(18-15-27)43-36(40)31-20-19-30(25-32(31)37)44-35(39)28-16-21-33(26(3)24-28)41-22-11-12-23-42-34(38)5-2/h5,14-21,24-25H,2,4,6-13,22-23H2,1,3H3
InChIKeyXFPCJNMHEWHTFK-UHFFFAOYSA-N
MW621.17 g/mol
LogP8.88
Rot. Bonds18

About [3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate

[3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 90265988) has the molecular formula C36H41ClO7 and a molecular weight of 621.17 g/mol. Its IUPAC name is [3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID90265988
Molecular FormulaC36H41ClO7
Molecular Weight621.17 g/mol
Exact Mass620.25
IUPAC Name[3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCC)cc3)c(Cl)c2)cc1C
InChIInChI=1S/C36H41ClO7/c1-4-6-7-8-9-10-13-27-14-17-29(18-15-27)43-36(40)31-20-19-30(25-32(31)37)44-35(39)28-16-21-33(26(3)24-28)41-22-11-12-23-42-34(38)5-2/h5,14-21,24-25H,2,4,6-13,22-23H2,1,3H3
InChIKeyXFPCJNMHEWHTFK-UHFFFAOYSA-N
XLogP8.88
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.17
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158563934
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265998
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
[4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate
CID 90266091
[4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate
CID 90265990
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate (CID 90265988) is [3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCC)cc3)c(Cl)c2)cc1C.
What is the InChIKey of [3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is XFPCJNMHEWHTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClO7/c1-4-6-7-8-9-10-13-27-14-17-29(18-15-27)43-36(40)31-20-19-30(25-32(31)37)44-35(39)28-16-21-33(26(3)24-28)41-22-11-12-23-42-34(38)5-2/h5,14-21,24-25H,2,4,6-13,22-23H2,1,3H3.
What are the key properties of [3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
[3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 621.17 g/mol, XLogP of 8.88, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 90265988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).