[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate

C22H23NO3 — CID 134107224

IUPAC[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate
SMILESO=C(O/N=C1\CC(c2ccccc2)Oc2ccccc21)C1CCCCC1
InChIInChI=1S/C22H23NO3/c24-22(17-11-5-2-6-12-17)26-23-19-15-21(16-9-3-1-4-10-16)25-20-14-8-7-13-18(19)20/h1,3-4,7-10,13-14,17,21H,2,5-6,11-12,15H2/b23-19+
InChIKeyOKBJUZSFNPMELW-FCDQGJHFSA-N
MW349.43 g/mol
LogP5.04
Rot. Bonds3

About [(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate

[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate (PubChem CID 134107224) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is [(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate
PubChem CID134107224
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate
SMILESO=C(O/N=C1\CC(c2ccccc2)Oc2ccccc21)C1CCCCC1
InChIInChI=1S/C22H23NO3/c24-22(17-11-5-2-6-12-17)26-23-19-15-21(16-9-3-1-4-10-16)25-20-14-8-7-13-18(19)20/h1,3-4,7-10,13-14,17,21H,2,5-6,11-12,15H2/b23-19+
InChIKeyOKBJUZSFNPMELW-FCDQGJHFSA-N
XLogP5.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate
CID 97413922
[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] 2-chlorobenzoate
CID 51066863
4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid
CID 154406737
(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)hydrazine
CID 5468257
1-methyl-3-[(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea
CID 5387434
ethyl N-[(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino]carbamate
CID 8972691
2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline
CID 3538487
N-[[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino]pyridine-4-carboxamide
CID 129432071
N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]pyrimidin-2-amine
CID 71898402
ethane;2-phenyl-2,3-dihydrochromen-4-one
CID 91018475
(NZ)-N-[(2S)-2-(4-chlorophenyl)-2,3-dihydrochromen-4-ylidene]hydroxylamine
CID 5399086
N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]pyridine-3-carboxamide
CID 4969186

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate?
The IUPAC name of [(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate (CID 134107224) is [(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate.
What is the SMILES notation for [(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate?
The canonical SMILES for [(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate is O=C(O/N=C1\CC(c2ccccc2)Oc2ccccc21)C1CCCCC1.
What is the InChIKey of [(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate?
The InChIKey is OKBJUZSFNPMELW-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H23NO3/c24-22(17-11-5-2-6-12-17)26-23-19-15-21(16-9-3-1-4-10-16)25-20-14-8-7-13-18(19)20/h1,3-4,7-10,13-14,17,21H,2,5-6,11-12,15H2/b23-19+.
What are the key properties of [(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate?
[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate has a molecular weight of 349.43 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate is sourced from PubChem (CID 134107224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).