4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one

C34H25NO10 — CID 54683674

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one
SMILESCOc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C34H25NO10/c1-18-15-21(12-13-24(18)35(40)41)43-17-20-16-19(11-14-25(20)42-2)28(29-31(36)22-7-3-5-9-26(22)44-33(29)38)30-32(37)23-8-4-6-10-27(23)45-34(30)39/h3-16,28,36-37H,17H2,1-2H3
InChIKeyJHPCWZRCVASGRX-UHFFFAOYSA-N
MW607.57 g/mol
LogP6.30
Rot. Bonds8

About 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one (PubChem CID 54683674) has the molecular formula C34H25NO10 and a molecular weight of 607.57 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one
PubChem CID54683674
Molecular FormulaC34H25NO10
Molecular Weight607.57 g/mol
Exact Mass607.15
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one
SMILESCOc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C34H25NO10/c1-18-15-21(12-13-24(18)35(40)41)43-17-20-16-19(11-14-25(20)42-2)28(29-31(36)22-7-3-5-9-26(22)44-33(29)38)30-32(37)23-8-4-6-10-27(23)45-34(30)39/h3-16,28,36-37H,17H2,1-2H3
InChIKeyJHPCWZRCVASGRX-UHFFFAOYSA-N
XLogP6.30
TPSA162.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.57
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54708507
(4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 25286295
4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
CID 54679257
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
CID 60704411
4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
CID 590887
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
CID 139833895
(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570878
1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3745489
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one
CID 54675815
4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one
CID 54704455
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
CID 54725152

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one (CID 54683674) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one is COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one?
The InChIKey is JHPCWZRCVASGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO10/c1-18-15-21(12-13-24(18)35(40)41)43-17-20-16-19(11-14-25(20)42-2)28(29-31(36)22-7-3-5-9-26(22)44-33(29)38)30-32(37)23-8-4-6-10-27(23)45-34(30)39/h3-16,28,36-37H,17H2,1-2H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one has a molecular weight of 607.57 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one is sourced from PubChem (CID 54683674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).