7-methoxy-5-(3-methylbutoxy)chromen-2-one

C15H18O4 — CID 15411432

IUPAC7-methoxy-5-(3-methylbutoxy)chromen-2-one
SMILESCOc1cc(OCCC(C)C)c2ccc(=O)oc2c1
InChIInChI=1S/C15H18O4/c1-10(2)6-7-18-13-8-11(17-3)9-14-12(13)4-5-15(16)19-14/h4-5,8-10H,6-7H2,1-3H3
InChIKeyPPHMVCQSBWPTNM-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.23
Rot. Bonds5

About 7-methoxy-5-(3-methylbutoxy)chromen-2-one

7-methoxy-5-(3-methylbutoxy)chromen-2-one (PubChem CID 15411432) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 7-methoxy-5-(3-methylbutoxy)chromen-2-one.

Molecular Properties

Compound Name7-methoxy-5-(3-methylbutoxy)chromen-2-one
PubChem CID15411432
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name7-methoxy-5-(3-methylbutoxy)chromen-2-one
SMILESCOc1cc(OCCC(C)C)c2ccc(=O)oc2c1
InChIInChI=1S/C15H18O4/c1-10(2)6-7-18-13-8-11(17-3)9-14-12(13)4-5-15(16)19-14/h4-5,8-10H,6-7H2,1-3H3
InChIKeyPPHMVCQSBWPTNM-UHFFFAOYSA-N
XLogP3.23
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-7-methoxychromen-2-one
CID 11737276
4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride
CID 87594139
5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one
CID 90655370
7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one
CID 56944309
1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene
CID 61269278
1-[4-methoxy-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 61268710
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one
CID 11322860
4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid
CID 102227777
7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 177433306
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
7-(6-methylheptan-2-yloxy)chromen-2-one
CID 71536949

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5-(3-methylbutoxy)chromen-2-one?
The IUPAC name of 7-methoxy-5-(3-methylbutoxy)chromen-2-one (CID 15411432) is 7-methoxy-5-(3-methylbutoxy)chromen-2-one.
What is the SMILES notation for 7-methoxy-5-(3-methylbutoxy)chromen-2-one?
The canonical SMILES for 7-methoxy-5-(3-methylbutoxy)chromen-2-one is COc1cc(OCCC(C)C)c2ccc(=O)oc2c1.
What is the InChIKey of 7-methoxy-5-(3-methylbutoxy)chromen-2-one?
The InChIKey is PPHMVCQSBWPTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(2)6-7-18-13-8-11(17-3)9-14-12(13)4-5-15(16)19-14/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 7-methoxy-5-(3-methylbutoxy)chromen-2-one?
7-methoxy-5-(3-methylbutoxy)chromen-2-one has a molecular weight of 262.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-(3-methylbutoxy)chromen-2-one is sourced from PubChem (CID 15411432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).