N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide

C33H28N2O4 — CID 3659488

IUPACN-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)cc1
InChIInChI=1S/C33H28N2O4/c1-33(2,3)25-13-11-21(12-14-25)30(36)34-26-15-17-27(18-16-26)35-31(37)24-9-6-8-22(19-24)28-20-23-7-4-5-10-29(23)39-32(28)38/h4-20H,1-3H3,(H,34,36)(H,35,37)
InChIKeyDVBGZMAWMMTAFJ-UHFFFAOYSA-N
MW516.60 g/mol
LogP7.26
Rot. Bonds5

About N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide

N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 3659488) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID3659488
Molecular FormulaC33H28N2O4
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC NameN-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)cc1
InChIInChI=1S/C33H28N2O4/c1-33(2,3)25-13-11-21(12-14-25)30(36)34-26-15-17-27(18-16-26)35-31(37)24-9-6-8-22(19-24)28-20-23-7-4-5-10-29(23)39-32(28)38/h4-20H,1-3H3,(H,34,36)(H,35,37)
InChIKeyDVBGZMAWMMTAFJ-UHFFFAOYSA-N
XLogP7.26
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 3322024
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3364599
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3645617
3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 4038704
3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4519459
3,4-dimethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 6486652
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
CID 28675598
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 17050042

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide (CID 3659488) is N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)cc1.
What is the InChIKey of N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is DVBGZMAWMMTAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O4/c1-33(2,3)25-13-11-21(12-14-25)30(36)34-26-15-17-27(18-16-26)35-31(37)24-9-6-8-22(19-24)28-20-23-7-4-5-10-29(23)39-32(28)38/h4-20H,1-3H3,(H,34,36)(H,35,37).
What are the key properties of N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide?
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 516.60 g/mol, XLogP of 7.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 3659488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).