(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate

C28H25NO6 — CID 3750622

IUPAC(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)C(C)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C28H25NO6/c1-18-23-14-13-22(16-25(23)35-27(31)24(18)15-20-9-5-3-6-10-20)34-26(30)19(2)29-28(32)33-17-21-11-7-4-8-12-21/h3-14,16,19H,15,17H2,1-2H3,(H,29,32)
InChIKeyMQACBKGEMNNZBP-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.91
Rot. Bonds7

About (3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate

(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 3750622) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is (3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
PubChem CID3750622
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)C(C)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C28H25NO6/c1-18-23-14-13-22(16-25(23)35-27(31)24(18)15-20-9-5-3-6-10-20)34-26(30)19(2)29-28(32)33-17-21-11-7-4-8-12-21/h3-14,16,19H,15,17H2,1-2H3,(H,29,32)
InChIKeyMQACBKGEMNNZBP-UHFFFAOYSA-N
XLogP4.91
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate 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

(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 92851479
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180770
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3847165
(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate (CID 3750622) is (3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate is Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)C(C)NC(=O)OCc3ccccc3)ccc12.
What is the InChIKey of (3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is MQACBKGEMNNZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-18-23-14-13-22(16-25(23)35-27(31)24(18)15-20-9-5-3-6-10-20)34-26(30)19(2)29-28(32)33-17-21-11-7-4-8-12-21/h3-14,16,19H,15,17H2,1-2H3,(H,29,32).
What are the key properties of (3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate?
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 471.51 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 3750622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).