3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate

C35H30O7 — CID 67391933

IUPAC3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate
SMILESCCCC(C(=O)OCc1ccccc1)C(=O)Oc1c(-c2ccc(OCc3ccccc3)cc2)oc2ccccc2c1=O
InChIInChI=1S/C35H30O7/c1-2-11-29(34(37)40-23-25-14-7-4-8-15-25)35(38)42-33-31(36)28-16-9-10-17-30(28)41-32(33)26-18-20-27(21-19-26)39-22-24-12-5-3-6-13-24/h3-10,12-21,29H,2,11,22-23H2,1H3
InChIKeyNMIWCHMHWVUSAD-UHFFFAOYSA-N
MW562.62 g/mol
LogP7.10
Rot. Bonds11

About 3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate

3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate (PubChem CID 67391933) has the molecular formula C35H30O7 and a molecular weight of 562.62 g/mol. Its IUPAC name is 3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate
PubChem CID67391933
Molecular FormulaC35H30O7
Molecular Weight562.62 g/mol
Exact Mass562.20
IUPAC Name3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate
SMILESCCCC(C(=O)OCc1ccccc1)C(=O)Oc1c(-c2ccc(OCc3ccccc3)cc2)oc2ccccc2c1=O
InChIInChI=1S/C35H30O7/c1-2-11-29(34(37)40-23-25-14-7-4-8-15-25)35(38)42-33-31(36)28-16-9-10-17-30(28)41-32(33)26-18-20-27(21-19-26)39-22-24-12-5-3-6-13-24/h3-10,12-21,29H,2,11,22-23H2,1H3
InChIKeyNMIWCHMHWVUSAD-UHFFFAOYSA-N
XLogP7.10
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-oxo-2-(4-phenylmethoxyphenyl)chromene-3-carboxylate
CID 14791371
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane
CID 144602628
2-(4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 735033
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
3-(4-ethoxybenzoyl)-2-phenylchromen-4-one
CID 134910996
ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate
CID 57338478
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
3-hydroxy-2-[4-(2-methylpropoxy)phenyl]chromen-4-one
CID 91901557
2-(3-methylphenyl)-3-phenylmethoxychromen-4-one
CID 175470082
2-(4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 735034
methyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetate
CID 2240973

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate?
The IUPAC name of 3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate (CID 67391933) is 3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate is CCCC(C(=O)OCc1ccccc1)C(=O)Oc1c(-c2ccc(OCc3ccccc3)cc2)oc2ccccc2c1=O.
What is the InChIKey of 3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate?
The InChIKey is NMIWCHMHWVUSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O7/c1-2-11-29(34(37)40-23-25-14-7-4-8-15-25)35(38)42-33-31(36)28-16-9-10-17-30(28)41-32(33)26-18-20-27(21-19-26)39-22-24-12-5-3-6-13-24/h3-10,12-21,29H,2,11,22-23H2,1H3.
What are the key properties of 3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate?
3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate has a molecular weight of 562.62 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate is sourced from PubChem (CID 67391933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).