N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide

C27H23BrN2O3 — CID 11005636

IUPACN-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide
SMILESCOc1c(CN(C(=O)c2ccccc2)c2cccc(Br)c2)ccc2c1OC(C)(C)C=C2C#N
InChIInChI=1S/C27H23BrN2O3/c1-27(2)15-20(16-29)23-13-12-19(24(32-3)25(23)33-27)17-30(22-11-7-10-21(28)14-22)26(31)18-8-5-4-6-9-18/h4-15H,17H2,1-3H3
InChIKeyNFELEXOCPCOPIF-UHFFFAOYSA-N
MW503.40 g/mol
LogP6.38
Rot. Bonds5

About N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide

N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide (PubChem CID 11005636) has the molecular formula C27H23BrN2O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide
PubChem CID11005636
Molecular FormulaC27H23BrN2O3
Molecular Weight503.40 g/mol
Exact Mass502.09
IUPAC NameN-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide
SMILESCOc1c(CN(C(=O)c2ccccc2)c2cccc(Br)c2)ccc2c1OC(C)(C)C=C2C#N
InChIInChI=1S/C27H23BrN2O3/c1-27(2)15-20(16-29)23-13-12-19(24(32-3)25(23)33-27)17-30(22-11-7-10-21(28)14-22)26(31)18-8-5-4-6-9-18/h4-15H,17H2,1-3H3
InChIKeyNFELEXOCPCOPIF-UHFFFAOYSA-N
XLogP6.38
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide?
The IUPAC name of N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide (CID 11005636) is N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide.
What is the SMILES notation for N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide?
The canonical SMILES for N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide is COc1c(CN(C(=O)c2ccccc2)c2cccc(Br)c2)ccc2c1OC(C)(C)C=C2C#N.
What is the InChIKey of N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide?
The InChIKey is NFELEXOCPCOPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O3/c1-27(2)15-20(16-29)23-13-12-19(24(32-3)25(23)33-27)17-30(22-11-7-10-21(28)14-22)26(31)18-8-5-4-6-9-18/h4-15H,17H2,1-3H3.
What are the key properties of N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide?
N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide has a molecular weight of 503.40 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N-[(4-cyano-8-methoxy-2,2-dimethylchromen-7-yl)methyl]benzamide is sourced from PubChem (CID 11005636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).