7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one

C18H16O3 — CID 167498961

IUPAC7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
SMILESCc1ccccc1-c1cc(=O)oc2cc(C(C)O)ccc12
InChIInChI=1S/C18H16O3/c1-11-5-3-4-6-14(11)16-10-18(20)21-17-9-13(12(2)19)7-8-15(16)17/h3-10,12,19H,1-2H3
InChIKeyCBTCDVFNMUKSFU-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.82
Rot. Bonds2

About 7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one

7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one (PubChem CID 167498961) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one.

Molecular Properties

Compound Name7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
PubChem CID167498961
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
SMILESCc1ccccc1-c1cc(=O)oc2cc(C(C)O)ccc12
InChIInChI=1S/C18H16O3/c1-11-5-3-4-6-14(11)16-10-18(20)21-17-9-13(12(2)19)7-8-15(16)17/h3-10,12,19H,1-2H3
InChIKeyCBTCDVFNMUKSFU-UHFFFAOYSA-N
XLogP3.82
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
7-cyclopropyl-4-(2-methylphenyl)chromen-2-one
CID 167498753
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679
(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498989
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
7-(1-methoxypropan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
CID 167497899
tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate
CID 167499180
trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid
CID 167498737
7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne
CID 167498907
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
CID 167498889

Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one?
The IUPAC name of 7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one (CID 167498961) is 7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one.
What is the SMILES notation for 7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one?
The canonical SMILES for 7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one is Cc1ccccc1-c1cc(=O)oc2cc(C(C)O)ccc12.
What is the InChIKey of 7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one?
The InChIKey is CBTCDVFNMUKSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-11-5-3-4-6-14(11)16-10-18(20)21-17-9-13(12(2)19)7-8-15(16)17/h3-10,12,19H,1-2H3.
What are the key properties of 7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one?
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one has a molecular weight of 280.32 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one is sourced from PubChem (CID 167498961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).