[(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate

C22H16ClNO3 — CID 97413922

IUPAC[(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate
SMILESO=C(O/N=C1/C[C@@H](c2ccccc2)Oc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C22H16ClNO3/c23-18-12-6-4-10-16(18)22(25)27-24-19-14-21(15-8-2-1-3-9-15)26-20-13-7-5-11-17(19)20/h1-13,21H,14H2/b24-19-/t21-/m0/s1
InChIKeySVNKFZPPSUGFRH-GHIWRQRASA-N
MW377.83 g/mol
LogP5.42
Rot. Bonds3

About [(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate

[(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate (PubChem CID 97413922) has the molecular formula C22H16ClNO3 and a molecular weight of 377.83 g/mol. Its IUPAC name is [(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate
PubChem CID97413922
Molecular FormulaC22H16ClNO3
Molecular Weight377.83 g/mol
Exact Mass377.08
IUPAC Name[(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate
SMILESO=C(O/N=C1/C[C@@H](c2ccccc2)Oc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C22H16ClNO3/c23-18-12-6-4-10-16(18)22(25)27-24-19-14-21(15-8-2-1-3-9-15)26-20-13-7-5-11-17(19)20/h1-13,21H,14H2/b24-19-/t21-/m0/s1
InChIKeySVNKFZPPSUGFRH-GHIWRQRASA-N
XLogP5.42
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.42
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

[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] 2-chlorobenzoate
CID 51066863
[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate
CID 134107224
(2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate
CID 840067
2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline
CID 3538487
4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid
CID 154406737
(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)hydrazine
CID 5468257
4-chloro-N-[[(2R)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino]aniline
CID 7415283
(NZ)-N-[(2S)-2-(4-chlorophenyl)-2,3-dihydrochromen-4-ylidene]hydroxylamine
CID 5399086
2,4,6-trichloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline
CID 3586864
ethyl N-[(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino]carbamate
CID 8972691
N-[[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino]pyridine-4-carboxamide
CID 129432071
(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate
CID 4210532

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate?
The IUPAC name of [(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate (CID 97413922) is [(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate.
What is the SMILES notation for [(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate?
The canonical SMILES for [(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate is O=C(O/N=C1/C[C@@H](c2ccccc2)Oc2ccccc21)c1ccccc1Cl.
What is the InChIKey of [(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate?
The InChIKey is SVNKFZPPSUGFRH-GHIWRQRASA-N. The full InChI is InChI=1S/C22H16ClNO3/c23-18-12-6-4-10-16(18)22(25)27-24-19-14-21(15-8-2-1-3-9-15)26-20-13-7-5-11-17(19)20/h1-13,21H,14H2/b24-19-/t21-/m0/s1.
What are the key properties of [(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate?
[(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate has a molecular weight of 377.83 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate is sourced from PubChem (CID 97413922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).