ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate

C25H27ClO3 — CID 68976417

IUPACethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(=C2CCCCCC2)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C25H27ClO3/c1-2-29-24(28)16-11-18-9-12-20(13-10-18)25(19-7-5-3-4-6-8-19)21-14-15-23(27)22(26)17-21/h9-17,27H,2-8H2,1H3
InChIKeyVNNXEYALOXWWPG-UHFFFAOYSA-N
MW410.94 g/mol
LogP6.78
Rot. Bonds5

About ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate

ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate (PubChem CID 68976417) has the molecular formula C25H27ClO3 and a molecular weight of 410.94 g/mol. Its IUPAC name is ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate
PubChem CID68976417
Molecular FormulaC25H27ClO3
Molecular Weight410.94 g/mol
Exact Mass410.16
IUPAC Nameethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(=C2CCCCCC2)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C25H27ClO3/c1-2-29-24(28)16-11-18-9-12-20(13-10-18)25(19-7-5-3-4-6-8-19)21-14-15-23(27)22(26)17-21/h9-17,27H,2-8H2,1H3
InChIKeyVNNXEYALOXWWPG-UHFFFAOYSA-N
XLogP6.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.94
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl 3-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
CID 75146663
ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate
CID 68976427
ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate
CID 68978699
tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
CID 68977222
3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 68654367
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl 3-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)prop-2-enoate
CID 76832044
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate
CID 102045523
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate (CID 68976417) is ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(C(=C2CCCCCC2)c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate?
The InChIKey is VNNXEYALOXWWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO3/c1-2-29-24(28)16-11-18-9-12-20(13-10-18)25(19-7-5-3-4-6-8-19)21-14-15-23(27)22(26)17-21/h9-17,27H,2-8H2,1H3.
What are the key properties of ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate?
ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate has a molecular weight of 410.94 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 68976417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).