4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile

C27H17NO3 — CID 7670488

IUPAC4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCc3cc(=O)oc4ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C27H17NO3/c28-16-18-5-7-19(8-6-18)20-9-12-23(13-10-20)30-17-22-15-26(29)31-25-14-11-21-3-1-2-4-24(21)27(22)25/h1-15H,17H2
InChIKeyPQWOKQKFDQKMOQ-UHFFFAOYSA-N
MW403.44 g/mol
LogP6.06
Rot. Bonds4

About 4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile

4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile (PubChem CID 7670488) has the molecular formula C27H17NO3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile
PubChem CID7670488
Molecular FormulaC27H17NO3
Molecular Weight403.44 g/mol
Exact Mass403.12
IUPAC Name4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCc3cc(=O)oc4ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C27H17NO3/c28-16-18-5-7-19(8-6-18)20-9-12-23(13-10-20)30-17-22-15-26(29)31-25-14-11-21-3-1-2-4-24(21)27(22)25/h1-15H,17H2
InChIKeyPQWOKQKFDQKMOQ-UHFFFAOYSA-N
XLogP6.06
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile (CID 7670488) is 4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCc3cc(=O)oc4ccc5ccccc5c34)cc2)cc1.
What is the InChIKey of 4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile?
The InChIKey is PQWOKQKFDQKMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO3/c28-16-18-5-7-19(8-6-18)20-9-12-23(13-10-20)30-17-22-15-26(29)31-25-14-11-21-3-1-2-4-24(21)27(22)25/h1-15H,17H2.
What are the key properties of 4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile?
4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile has a molecular weight of 403.44 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile is sourced from PubChem (CID 7670488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).