4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one

C30H22N4O8 — CID 57403254

IUPAC4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one
SMILESO=c1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2o1
InChIInChI=1S/C30H22N4O8/c35-29-13-22(17-31-32-25-12-11-23(33(36)37)14-26(25)34(38)39)30-27(41-19-21-9-5-2-6-10-21)15-24(16-28(30)42-29)40-18-20-7-3-1-4-8-20/h1-17,32H,18-19H2/b31-17-
InChIKeyDDMFCPMSXYIXFF-LJUMEUDFSA-N
MW566.53 g/mol
LogP6.21
Rot. Bonds11

About 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one

4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one (PubChem CID 57403254) has the molecular formula C30H22N4O8 and a molecular weight of 566.53 g/mol. Its IUPAC name is 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one.

Molecular Properties

Compound Name4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one
PubChem CID57403254
Molecular FormulaC30H22N4O8
Molecular Weight566.53 g/mol
Exact Mass566.14
IUPAC Name4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one
SMILESO=c1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2o1
InChIInChI=1S/C30H22N4O8/c35-29-13-22(17-31-32-25-12-11-23(33(36)37)14-26(25)34(38)39)30-27(41-19-21-9-5-2-6-10-21)15-24(16-28(30)42-29)40-18-20-7-3-1-4-8-20/h1-17,32H,18-19H2/b31-17-
InChIKeyDDMFCPMSXYIXFF-LJUMEUDFSA-N
XLogP6.21
TPSA159.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one?
The IUPAC name of 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one (CID 57403254) is 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one.
What is the SMILES notation for 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one?
The canonical SMILES for 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one is O=c1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2o1.
What is the InChIKey of 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one?
The InChIKey is DDMFCPMSXYIXFF-LJUMEUDFSA-N. The full InChI is InChI=1S/C30H22N4O8/c35-29-13-22(17-31-32-25-12-11-23(33(36)37)14-26(25)34(38)39)30-27(41-19-21-9-5-2-6-10-21)15-24(16-28(30)42-29)40-18-20-7-3-1-4-8-20/h1-17,32H,18-19H2/b31-17-.
What are the key properties of 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one?
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one has a molecular weight of 566.53 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one is sourced from PubChem (CID 57403254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).