7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile

C18H12BrNO3 — CID 134816641

IUPAC7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile
SMILESCc1c(C#N)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIInChI=1S/C18H12BrNO3/c1-11-15-7-6-14(8-17(15)23-18(21)16(11)9-20)22-10-12-2-4-13(19)5-3-12/h2-8H,10H2,1H3
InChIKeyBIGMVPGNLCXHRW-UHFFFAOYSA-N
MW370.20 g/mol
LogP4.31
Rot. Bonds3

About 7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile

7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile (PubChem CID 134816641) has the molecular formula C18H12BrNO3 and a molecular weight of 370.20 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile
PubChem CID134816641
Molecular FormulaC18H12BrNO3
Molecular Weight370.20 g/mol
Exact Mass369.00
IUPAC Name7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile
SMILESCc1c(C#N)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIInChI=1S/C18H12BrNO3/c1-11-15-7-6-14(8-17(15)23-18(21)16(11)9-20)22-10-12-2-4-13(19)5-3-12/h2-8H,10H2,1H3
InChIKeyBIGMVPGNLCXHRW-UHFFFAOYSA-N
XLogP4.31
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile?
The IUPAC name of 7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile (CID 134816641) is 7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile?
The canonical SMILES for 7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile is Cc1c(C#N)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12.
What is the InChIKey of 7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile?
The InChIKey is BIGMVPGNLCXHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO3/c1-11-15-7-6-14(8-17(15)23-18(21)16(11)9-20)22-10-12-2-4-13(19)5-3-12/h2-8H,10H2,1H3.
What are the key properties of 7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile?
7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile has a molecular weight of 370.20 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 134816641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).