3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid

C31H23N3O2 — CID 91395337

IUPAC3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1ccc2c(c1)CCCN2c1ccc(-n2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C31H23N3O2/c32-20-23(31(35)36)19-21-11-16-28-22(18-21)6-5-17-33(28)24-12-14-25(15-13-24)34-29-9-3-1-7-26(29)27-8-2-4-10-30(27)34/h1-4,7-16,18-19H,5-6,17H2,(H,35,36)
InChIKeyPPRYBTCBCHYQON-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.86
Rot. Bonds4

About 3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid

3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid (PubChem CID 91395337) has the molecular formula C31H23N3O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
PubChem CID91395337
Molecular FormulaC31H23N3O2
Molecular Weight469.54 g/mol
Exact Mass469.18
IUPAC Name3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1ccc2c(c1)CCCN2c1ccc(-n2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C31H23N3O2/c32-20-23(31(35)36)19-21-11-16-28-22(18-21)6-5-17-33(28)24-12-14-25(15-13-24)34-29-9-3-1-7-26(29)27-8-2-4-10-30(27)34/h1-4,7-16,18-19H,5-6,17H2,(H,35,36)
InChIKeyPPRYBTCBCHYQON-UHFFFAOYSA-N
XLogP6.86
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.86
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'}

Analyze 3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid
CID 177404494
2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
CID 91075714
(E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
CID 123432724
9-[4-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]phenyl]carbazole
CID 90215596
1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid
CID 77439746
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid
CID 163558325
(2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid
CID 88907079
2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile
CID 122397908
2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 91459206
2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile
CID 54183968
2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid
CID 91539768

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid (CID 91395337) is 3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid is N#CC(=Cc1ccc2c(c1)CCCN2c1ccc(-n2c3ccccc3c3ccccc32)cc1)C(=O)O.
What is the InChIKey of 3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is PPRYBTCBCHYQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O2/c32-20-23(31(35)36)19-21-11-16-28-22(18-21)6-5-17-33(28)24-12-14-25(15-13-24)34-29-9-3-1-7-26(29)27-8-2-4-10-30(27)34/h1-4,7-16,18-19H,5-6,17H2,(H,35,36).
What are the key properties of 3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid?
3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 469.54 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 91395337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).