3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one

C23H22O4 — CID 135391714

IUPAC3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one
SMILESCC(C)CCOc1cccc(/C=C/C(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C23H22O4/c1-16(2)12-13-26-19-8-5-6-17(14-19)10-11-21(24)20-15-18-7-3-4-9-22(18)27-23(20)25/h3-11,14-16H,12-13H2,1-2H3/b11-10+
InChIKeyPXHCPDQODOSQCH-ZHACJKMWSA-N
MW362.43 g/mol
LogP5.11
Rot. Bonds7

About 3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one

3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one (PubChem CID 135391714) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one
PubChem CID135391714
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one
SMILESCC(C)CCOc1cccc(/C=C/C(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C23H22O4/c1-16(2)12-13-26-19-8-5-6-17(14-19)10-11-21(24)20-15-18-7-3-4-9-22(18)27-23(20)25/h3-11,14-16H,12-13H2,1-2H3/b11-10+
InChIKeyPXHCPDQODOSQCH-ZHACJKMWSA-N
XLogP5.11
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
CID 8829049
2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
CID 8829069
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54684783
3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid
CID 160520806
7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one
CID 25335918
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 89063546
copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate
CID 139238275
4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 59008832

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one (CID 135391714) is 3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one is CC(C)CCOc1cccc(/C=C/C(=O)c2cc3ccccc3oc2=O)c1.
What is the InChIKey of 3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one?
The InChIKey is PXHCPDQODOSQCH-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H22O4/c1-16(2)12-13-26-19-8-5-6-17(14-19)10-11-21(24)20-15-18-7-3-4-9-22(18)27-23(20)25/h3-11,14-16H,12-13H2,1-2H3/b11-10+.
What are the key properties of 3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one?
3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one has a molecular weight of 362.43 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 135391714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).