N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C25H19BrN2O4 — CID 55878876

IUPACN-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)NCC(=O)Nc3ccc(Br)cc3)cccc2c1=O
InChIInChI=1S/C25H19BrN2O4/c1-15-22(30)19-8-5-9-20(24(19)32-23(15)16-6-3-2-4-7-16)25(31)27-14-21(29)28-18-12-10-17(26)11-13-18/h2-13H,14H2,1H3,(H,27,31)(H,28,29)
InChIKeyBDKHUEHTWDCOIR-UHFFFAOYSA-N
MW491.34 g/mol
LogP4.90
Rot. Bonds5

About N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 55878876) has the molecular formula C25H19BrN2O4 and a molecular weight of 491.34 g/mol. Its IUPAC name is N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID55878876
Molecular FormulaC25H19BrN2O4
Molecular Weight491.34 g/mol
Exact Mass490.05
IUPAC NameN-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)NCC(=O)Nc3ccc(Br)cc3)cccc2c1=O
InChIInChI=1S/C25H19BrN2O4/c1-15-22(30)19-8-5-9-20(24(19)32-23(15)16-6-3-2-4-7-16)25(31)27-14-21(29)28-18-12-10-17(26)11-13-18/h2-13H,14H2,1H3,(H,27,31)(H,28,29)
InChIKeyBDKHUEHTWDCOIR-UHFFFAOYSA-N
XLogP4.90
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505534
N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 26192057
N-(4-carbamoylphenyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8884598
N-(2-ethylsulfonylethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 166187970
3-methyl-4-oxo-2-phenyl-N-(2-pyrrol-1-ylethyl)chromene-8-carboxamide
CID 125433000
N-[4-(cyclopropylcarbamoyl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 46553863
3-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 78890315
3-methyl-4-oxo-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-2-phenylchromene-8-carboxamide
CID 55767692
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8701875
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 42125425
N-(1H-indol-2-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 47086390
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 4210141

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 55878876) is N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is Cc1c(-c2ccccc2)oc2c(C(=O)NCC(=O)Nc3ccc(Br)cc3)cccc2c1=O.
What is the InChIKey of N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is BDKHUEHTWDCOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O4/c1-15-22(30)19-8-5-9-20(24(19)32-23(15)16-6-3-2-4-7-16)25(31)27-14-21(29)28-18-12-10-17(26)11-13-18/h2-13H,14H2,1H3,(H,27,31)(H,28,29).
What are the key properties of N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 491.34 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 55878876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).