N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide

C30H17NO5 — CID 3707397

IUPACN-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide
SMILESO=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C30H17NO5/c32-27-20-7-2-3-8-21(20)28(33)26-22(27)9-5-10-24(26)31-29(34)18-14-12-17(13-15-18)23-16-19-6-1-4-11-25(19)36-30(23)35/h1-16H,(H,31,34)
InChIKeyPTHPIOWISUMDST-UHFFFAOYSA-N
MW471.47 g/mol
LogP5.49
Rot. Bonds3

About N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide

N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide (PubChem CID 3707397) has the molecular formula C30H17NO5 and a molecular weight of 471.47 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide
PubChem CID3707397
Molecular FormulaC30H17NO5
Molecular Weight471.47 g/mol
Exact Mass471.11
IUPAC NameN-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide
SMILESO=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C30H17NO5/c32-27-20-7-2-3-8-21(20)28(33)26-22(27)9-5-10-24(26)31-29(34)18-14-12-17(13-15-18)23-16-19-6-1-4-11-25(19)36-30(23)35/h1-16H,(H,31,34)
InChIKeyPTHPIOWISUMDST-UHFFFAOYSA-N
XLogP5.49
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
CID 4695361
N-(2-methoxyphenyl)-4-(2-oxochromen-3-yl)benzamide
CID 2958481
4-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4243574
N-(2-chloro-4-iodophenyl)-4-(2-oxochromen-3-yl)benzamide
CID 3978077
4-(2-oxochromen-3-yl)-N-(2,4,6-trimethylphenyl)benzamide
CID 3893067
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-(2-oxochromen-3-yl)benzamide
CID 3968758
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 3322024
2-chloro-N-[3-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 4572798
4-(2-oxochromen-3-yl)benzoate
CID 4249737
4-(2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)benzamide
CID 942201
methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
CID 4138390
N-(8-benzamido-9,10-dioxoanthracen-1-yl)benzamide
CID 2839734

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide (CID 3707397) is N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide is O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(-c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide?
The InChIKey is PTHPIOWISUMDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17NO5/c32-27-20-7-2-3-8-21(20)28(33)26-22(27)9-5-10-24(26)31-29(34)18-14-12-17(13-15-18)23-16-19-6-1-4-11-25(19)36-30(23)35/h1-16H,(H,31,34).
What are the key properties of N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide?
N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide has a molecular weight of 471.47 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 3707397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).