(Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid

C32H27N3O3 — CID 143337270

IUPAC(Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid
SMILES[H]/N=C(C(=O)O)/C(=C/c1ccc(-c2ccc3c(c2)CCCN3c2ccccc2)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C32H27N3O3/c33-30(32(37)38)28(31(36)34-26-9-3-1-4-10-26)20-22-13-15-23(16-14-22)24-17-18-29-25(21-24)8-7-19-35(29)27-11-5-2-6-12-27/h1-6,9-18,20-21,33H,7-8,19H2,(H,34,36)(H,37,38)/b28-20-,33-30-
InChIKeyYYFYQGCJRUISLO-BUBLEDMASA-N
MW501.59 g/mol
LogP6.56
Rot. Bonds7

About (Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid

(Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid (PubChem CID 143337270) has the molecular formula C32H27N3O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is (Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name(Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid
PubChem CID143337270
Molecular FormulaC32H27N3O3
Molecular Weight501.59 g/mol
Exact Mass501.21
IUPAC Name(Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid
SMILES[H]/N=C(C(=O)O)/C(=C/c1ccc(-c2ccc3c(c2)CCCN3c2ccccc2)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C32H27N3O3/c33-30(32(37)38)28(31(36)34-26-9-3-1-4-10-26)20-22-13-15-23(16-14-22)24-17-18-29-25(21-24)8-7-19-35(29)27-11-5-2-6-12-27/h1-6,9-18,20-21,33H,7-8,19H2,(H,34,36)(H,37,38)/b28-20-,33-30-
InChIKeyYYFYQGCJRUISLO-BUBLEDMASA-N
XLogP6.56
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene
CID 143337325
(Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid
CID 143337211
(E)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-diphenylprop-2-enamide
CID 99937613
N-[3-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-phenylbenzenesulfinamide
CID 176928082
4-(3,4-dihydro-2H-quinolin-1-yl)-N-phenylpyridine-2-carboxamide
CID 109218742
3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
CID 91395337
(2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane
CID 143337355
ethane;1-phenyl-3,4-dihydro-2H-quinoline
CID 145126037
4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 91239070
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712
3-(1-benzylpiperidin-4-yl)-1-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-one
CID 46889354
(Z)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 2121496

Frequently Asked Questions

What is the IUPAC name of (Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid?
The IUPAC name of (Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid (CID 143337270) is (Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid.
What is the SMILES notation for (Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid?
The canonical SMILES for (Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid is [H]/N=C(C(=O)O)/C(=C/c1ccc(-c2ccc3c(c2)CCCN3c2ccccc2)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of (Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid?
The InChIKey is YYFYQGCJRUISLO-BUBLEDMASA-N. The full InChI is InChI=1S/C32H27N3O3/c33-30(32(37)38)28(31(36)34-26-9-3-1-4-10-26)20-22-13-15-23(16-14-22)24-17-18-29-25(21-24)8-7-19-35(29)27-11-5-2-6-12-27/h1-6,9-18,20-21,33H,7-8,19H2,(H,34,36)(H,37,38)/b28-20-,33-30-.
What are the key properties of (Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid?
(Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid has a molecular weight of 501.59 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid is sourced from PubChem (CID 143337270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).