1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid

C28H31NO4 — CID 172682936

IUPAC1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)(c2ccc(C=C(C#N)C(=O)Oc3ccc(CC)cc3)cc2)CC1
InChIInChI=1S/C28H31NO4/c1-3-5-21-14-16-28(17-15-21,27(31)32)24-10-6-22(7-11-24)18-23(19-29)26(30)33-25-12-8-20(4-2)9-13-25/h6-13,18,21H,3-5,14-17H2,1-2H3,(H,31,32)
InChIKeyAQODNJVZSOKCGU-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.07
Rot. Bonds8

About 1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid

1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 172682936) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
PubChem CID172682936
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)(c2ccc(C=C(C#N)C(=O)Oc3ccc(CC)cc3)cc2)CC1
InChIInChI=1S/C28H31NO4/c1-3-5-21-14-16-28(17-15-21,27(31)32)24-10-6-22(7-11-24)18-23(19-29)26(30)33-25-12-8-20(4-2)9-13-25/h6-13,18,21H,3-5,14-17H2,1-2H3,(H,31,32)
InChIKeyAQODNJVZSOKCGU-UHFFFAOYSA-N
XLogP6.07
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 173398800
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123934625
(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate
CID 730558
(4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate
CID 15918552
4-butyl-1-(4-propylphenyl)cyclohexane-1-carboxylic acid
CID 56979424
benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate
CID 4062977
1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57221369
(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 167287450
1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid
CID 57255479
(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 2792690

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid (CID 172682936) is 1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)(c2ccc(C=C(C#N)C(=O)Oc3ccc(CC)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is AQODNJVZSOKCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-3-5-21-14-16-28(17-15-21,27(31)32)24-10-6-22(7-11-24)18-23(19-29)26(30)33-25-12-8-20(4-2)9-13-25/h6-13,18,21H,3-5,14-17H2,1-2H3,(H,31,32).
What are the key properties of 1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid?
1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 172682936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).