(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate

C23H17NO5 — CID 4802726

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C23H17NO5/c1-14(25)24-18-9-6-16(7-10-18)23(27)28-13-17-12-21(26)29-20-11-8-15-4-2-3-5-19(15)22(17)20/h2-12H,13H2,1H3,(H,24,25)
InChIKeyGKJWVUAWRSUGKF-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.26
Rot. Bonds4

About (3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate

(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate (PubChem CID 4802726) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
PubChem CID4802726
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C23H17NO5/c1-14(25)24-18-9-6-16(7-10-18)23(27)28-13-17-12-21(26)29-20-11-8-15-4-2-3-5-19(15)22(17)20/h2-12H,13H2,1H3,(H,24,25)
InChIKeyGKJWVUAWRSUGKF-UHFFFAOYSA-N
XLogP4.26
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 7808243
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate
CID 2495651
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
CID 2528551
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197
(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
CID 5239294
(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2116758
(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954620
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
CID 7722908

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate (CID 4802726) is (3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate?
The InChIKey is GKJWVUAWRSUGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c1-14(25)24-18-9-6-16(7-10-18)23(27)28-13-17-12-21(26)29-20-11-8-15-4-2-3-5-19(15)22(17)20/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate has a molecular weight of 387.39 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate is sourced from PubChem (CID 4802726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).