3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C29H34N2O3 — CID 21131176

IUPAC3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCCN(CC)c1ccc(C(=C2C=C(C)C(=O)C(C(=O)O)=C2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C29H34N2O3/c1-6-30(7-2)24-14-10-21(11-15-24)27(22-12-16-25(17-13-22)31(8-3)9-4)23-18-20(5)28(32)26(19-23)29(33)34/h10-19H,6-9H2,1-5H3,(H,33,34)
InChIKeyPBWMTYJZWAMGLZ-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.72
Rot. Bonds9

About 3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid

3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 21131176) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID21131176
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCCN(CC)c1ccc(C(=C2C=C(C)C(=O)C(C(=O)O)=C2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C29H34N2O3/c1-6-30(7-2)24-14-10-21(11-15-24)27(22-12-16-25(17-13-22)31(8-3)9-4)23-18-20(5)28(32)26(19-23)29(33)34/h10-19H,6-9H2,1-5H3,(H,33,34)
InChIKeyPBWMTYJZWAMGLZ-UHFFFAOYSA-N
XLogP5.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(diethylamino)-N,N-diethylbenzamide
CID 17310828
N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline
CID 118286891
3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 8822368
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
1-[4-(diethylamino)phenyl]-3-methylsulfanylpropan-1-one
CID 146006018
3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 102445105
[4-(diethylamino)phenyl]-phenylmethanone;phenyl-(4-phenylphenyl)methanone
CID 175454528
bis[4-(diethylamino)phenyl]methanone;bis[4-(dimethylamino)phenyl]methanone;diphenylmethanone
CID 161451495
(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
CID 83951117
4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid
CID 102445110
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
2-[[4-(diethylamino)benzoyl]amino]-3-hydroxypropanoic acid
CID 43241212

Frequently Asked Questions

What is the IUPAC name of 3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 21131176) is 3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid is CCN(CC)c1ccc(C(=C2C=C(C)C(=O)C(C(=O)O)=C2)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is PBWMTYJZWAMGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-6-30(7-2)24-14-10-21(11-15-24)27(22-12-16-25(17-13-22)31(8-3)9-4)23-18-20(5)28(32)26(19-23)29(33)34/h10-19H,6-9H2,1-5H3,(H,33,34).
What are the key properties of 3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 458.60 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 21131176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).