3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one

C48H36Cl2N2O8 — CID 139199340

IUPAC3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one
SMILESCOc1ccc(C/N=C(\c2ccc(Cl)cc2)c2c(O)c3ccccc3oc2=O)cc1.COc1ccc(C/N=C(\c2ccc(Cl)cc2)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/2C24H18ClNO4/c2*1-29-18-12-6-15(7-13-18)14-26-22(16-8-10-17(25)11-9-16)21-23(27)19-4-2-3-5-20(19)30-24(21)28/h2*2-13,27H,14H2,1H3/b2*26-22+
InChIKeyJJSVFJJQBYZYHW-VILWKNIMSA-N
MW839.73 g/mol
LogP10.40
Rot. Bonds10

About 3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one

3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one (PubChem CID 139199340) has the molecular formula C48H36Cl2N2O8 and a molecular weight of 839.73 g/mol. Its IUPAC name is 3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one
PubChem CID139199340
Molecular FormulaC48H36Cl2N2O8
Molecular Weight839.73 g/mol
Exact Mass838.18
IUPAC Name3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one
SMILESCOc1ccc(C/N=C(\c2ccc(Cl)cc2)c2c(O)c3ccccc3oc2=O)cc1.COc1ccc(C/N=C(\c2ccc(Cl)cc2)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/2C24H18ClNO4/c2*1-29-18-12-6-15(7-13-18)14-26-22(16-8-10-17(25)11-9-16)21-23(27)19-4-2-3-5-20(19)30-24(21)28/h2*2-13,27H,14H2,1H3/b2*26-22+
InChIKeyJJSVFJJQBYZYHW-VILWKNIMSA-N
XLogP10.40
TPSA144.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.73
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one
CID 146020961
3-[2-(4-chlorophenoxy)acetyl]-4-hydroxychromen-2-one
CID 54684404
3-(4-methoxybenzoyl)-4-(2-methylphenyl)chromen-2-one
CID 102502970
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
N-(4-chlorophenyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54698718
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
(4-chlorophenyl)-[3-(4-methoxyphenyl)-1-benzofuran-2-yl]methanone
CID 10713712
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one
CID 162651588
3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one
CID 100945200
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
[2-[(4-chlorophenyl)methyl]-1-benzofuran-3-yl]-(4-hydroxyphenyl)methanone
CID 21435284

Frequently Asked Questions

What is the IUPAC name of 3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one (CID 139199340) is 3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one is COc1ccc(C/N=C(\c2ccc(Cl)cc2)c2c(O)c3ccccc3oc2=O)cc1.COc1ccc(C/N=C(\c2ccc(Cl)cc2)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one?
The InChIKey is JJSVFJJQBYZYHW-VILWKNIMSA-N. The full InChI is InChI=1S/2C24H18ClNO4/c2*1-29-18-12-6-15(7-13-18)14-26-22(16-8-10-17(25)11-9-16)21-23(27)19-4-2-3-5-20(19)30-24(21)28/h2*2-13,27H,14H2,1H3/b2*26-22+.
What are the key properties of 3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one?
3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one has a molecular weight of 839.73 g/mol, XLogP of 10.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]carbonimidoyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 139199340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).