(4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate

C29H29ClO5 — CID 132561723

IUPAC(4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)OCc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C29H29ClO5/c1-2-3-4-5-20-33-26-15-8-22(9-16-26)10-19-28(31)35-27-17-11-24(12-18-27)29(32)34-21-23-6-13-25(30)14-7-23/h6-19H,2-5,20-21H2,1H3/b19-10+
InChIKeySESAEVBPFSIOJE-VXLYETTFSA-N
MW493.00 g/mol
LogP7.27
Rot. Bonds12

About (4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate

(4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate (PubChem CID 132561723) has the molecular formula C29H29ClO5 and a molecular weight of 493.00 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate
PubChem CID132561723
Molecular FormulaC29H29ClO5
Molecular Weight493.00 g/mol
Exact Mass492.17
IUPAC Name(4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)OCc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C29H29ClO5/c1-2-3-4-5-20-33-26-15-8-22(9-16-26)10-19-28(31)35-27-17-11-24(12-18-27)29(32)34-21-23-6-13-25(30)14-7-23/h6-19H,2-5,20-21H2,1H3/b19-10+
InChIKeySESAEVBPFSIOJE-VXLYETTFSA-N
XLogP7.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate
CID 101442558
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077
[4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 132584492
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
CID 102503307

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate?
The IUPAC name of (4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate (CID 132561723) is (4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate?
The canonical SMILES for (4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate is CCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)OCc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate?
The InChIKey is SESAEVBPFSIOJE-VXLYETTFSA-N. The full InChI is InChI=1S/C29H29ClO5/c1-2-3-4-5-20-33-26-15-8-22(9-16-26)10-19-28(31)35-27-17-11-24(12-18-27)29(32)34-21-23-6-13-25(30)14-7-23/h6-19H,2-5,20-21H2,1H3/b19-10+.
What are the key properties of (4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate?
(4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate has a molecular weight of 493.00 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 132561723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).