N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C27H23N3O6 — CID 108730665

IUPACN-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccc2oc(-c3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3)cc(=O)c2c1
InChIInChI=1S/C27H23N3O6/c1-35-20-9-11-25-21(15-20)24(31)16-26(36-25)17-4-7-19(8-5-17)28-27(32)18-6-10-22(23(14-18)30(33)34)29-12-2-3-13-29/h4-11,14-16H,2-3,12-13H2,1H3,(H,28,32)
InChIKeySOSPZYBWEJYWRQ-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.23
Rot. Bonds6

About N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 108730665) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID108730665
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC NameN-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccc2oc(-c3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3)cc(=O)c2c1
InChIInChI=1S/C27H23N3O6/c1-35-20-9-11-25-21(15-20)24(31)16-26(36-25)17-4-7-19(8-5-17)28-27(32)18-6-10-22(23(14-18)30(33)34)29-12-2-3-13-29/h4-11,14-16H,2-3,12-13H2,1H3,(H,28,32)
InChIKeySOSPZYBWEJYWRQ-UHFFFAOYSA-N
XLogP5.23
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510096
4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide
CID 108730775
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
4-methoxy-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]benzamide
CID 18568776
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 3694260
N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 28674232
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide
CID 2963844

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 108730665) is N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is COc1ccc2oc(-c3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3)cc(=O)c2c1.
What is the InChIKey of N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is SOSPZYBWEJYWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-35-20-9-11-25-21(15-20)24(31)16-26(36-25)17-4-7-19(8-5-17)28-27(32)18-6-10-22(23(14-18)30(33)34)29-12-2-3-13-29/h4-11,14-16H,2-3,12-13H2,1H3,(H,28,32).
What are the key properties of N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 485.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 108730665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).