4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile

C19H14ClNO4 — CID 7757353

IUPAC4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C19H14ClNO4/c1-11-5-17-14(8-15(11)20)13(7-19(22)25-17)10-24-16-4-3-12(9-21)6-18(16)23-2/h3-8H,10H2,1-2H3
InChIKeyRIYXQFRNXKANJC-UHFFFAOYSA-N
MW355.78 g/mol
LogP4.21
Rot. Bonds4

About 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile

4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile (PubChem CID 7757353) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
PubChem CID7757353
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Name4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C19H14ClNO4/c1-11-5-17-14(8-15(11)20)13(7-19(22)25-17)10-24-16-4-3-12(9-21)6-18(16)23-2/h3-8H,10H2,1-2H3
InChIKeyRIYXQFRNXKANJC-UHFFFAOYSA-N
XLogP4.21
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
CID 7757377
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304
4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 4825255
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylchromen-2-one
CID 2913583
3-methoxy-4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzaldehyde
CID 35796035
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile (CID 7757353) is 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCc1cc(=O)oc2cc(C)c(Cl)cc12.
What is the InChIKey of 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile?
The InChIKey is RIYXQFRNXKANJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO4/c1-11-5-17-14(8-15(11)20)13(7-19(22)25-17)10-24-16-4-3-12(9-21)6-18(16)23-2/h3-8H,10H2,1-2H3.
What are the key properties of 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile?
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile has a molecular weight of 355.78 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 7757353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).