2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid

C18H18O4 — CID 14650454

IUPAC2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(=O)cc(C3=CCCCCC3)oc12
InChIInChI=1S/C18H18O4/c19-15-11-16(12-6-3-1-2-4-7-12)22-18-13(10-17(20)21)8-5-9-14(15)18/h5-6,8-9,11H,1-4,7,10H2,(H,20,21)
InChIKeyNFCRIRMBVXAWNS-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.77
Rot. Bonds3

About 2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid

2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid (PubChem CID 14650454) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid
PubChem CID14650454
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(=O)cc(C3=CCCCCC3)oc12
InChIInChI=1S/C18H18O4/c19-15-11-16(12-6-3-1-2-4-7-12)22-18-13(10-17(20)21)8-5-9-14(15)18/h5-6,8-9,11H,1-4,7,10H2,(H,20,21)
InChIKeyNFCRIRMBVXAWNS-UHFFFAOYSA-N
XLogP3.77
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid?
The IUPAC name of 2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid (CID 14650454) is 2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid.
What is the SMILES notation for 2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid?
The canonical SMILES for 2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid is O=C(O)Cc1cccc2c(=O)cc(C3=CCCCCC3)oc12.
What is the InChIKey of 2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid?
The InChIKey is NFCRIRMBVXAWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c19-15-11-16(12-6-3-1-2-4-7-12)22-18-13(10-17(20)21)8-5-9-14(15)18/h5-6,8-9,11H,1-4,7,10H2,(H,20,21).
What are the key properties of 2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid?
2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid has a molecular weight of 298.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid is sourced from PubChem (CID 14650454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).