4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid

C21H20O4 — CID 14523639

IUPAC4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC1(C)CCOc2c(C(=O)/C=C/c3ccc(C(=O)O)cc3)cccc21
InChIInChI=1S/C21H20O4/c1-21(2)12-13-25-19-16(4-3-5-17(19)21)18(22)11-8-14-6-9-15(10-7-14)20(23)24/h3-11H,12-13H2,1-2H3,(H,23,24)/b11-8+
InChIKeyZURDYNOWTUAOPN-DHZHZOJOSA-N
MW336.39 g/mol
LogP4.34
Rot. Bonds4

About 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 14523639) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID14523639
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC1(C)CCOc2c(C(=O)/C=C/c3ccc(C(=O)O)cc3)cccc21
InChIInChI=1S/C21H20O4/c1-21(2)12-13-25-19-16(4-3-5-17(19)21)18(22)11-8-14-6-9-15(10-7-14)20(23)24/h3-11H,12-13H2,1-2H3,(H,23,24)/b11-8+
InChIKeyZURDYNOWTUAOPN-DHZHZOJOSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid (CID 14523639) is 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid is CC1(C)CCOc2c(C(=O)/C=C/c3ccc(C(=O)O)cc3)cccc21.
What is the InChIKey of 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is ZURDYNOWTUAOPN-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H20O4/c1-21(2)12-13-25-19-16(4-3-5-17(19)21)18(22)11-8-14-6-9-15(10-7-14)20(23)24/h3-11H,12-13H2,1-2H3,(H,23,24)/b11-8+.
What are the key properties of 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 336.39 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 14523639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).