(E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one

C21H18O2 — CID 6139864

IUPAC(E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/C1=CC=CC1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C21H18O2/c22-20(15-14-17-8-4-5-9-17)19-12-6-7-13-21(19)23-16-18-10-2-1-3-11-18/h1-8,10-15H,9,16H2/b15-14+
InChIKeyAIDJHFMHRSNXKA-CCEZHUSRSA-N
MW302.37 g/mol
LogP4.89
Rot. Bonds6

About (E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one

(E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 6139864) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is (E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID6139864
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name(E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/C1=CC=CC1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C21H18O2/c22-20(15-14-17-8-4-5-9-17)19-12-6-7-13-21(19)23-16-18-10-2-1-3-11-18/h1-8,10-15H,9,16H2/b15-14+
InChIKeyAIDJHFMHRSNXKA-CCEZHUSRSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethylphenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 151856282
3-(3-chlorophenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 2780937
3-naphthalen-2-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 563789
3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690
N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide
CID 177456337
2-phenylmethoxybenzoyl chloride
CID 10999355
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
1-(2-ethoxy-4-phenylmethoxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826595
1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139808020
1-(2-hydroxyphenyl)-3-[3,4,5-tris(phenylmethoxy)phenyl]prop-2-en-1-one
CID 175537344
2-(1-phenylethylimino)-1-(2-phenylmethoxyphenyl)ethanone
CID 139818881

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one (CID 6139864) is (E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C=C/C1=CC=CC1)c1ccccc1OCc1ccccc1.
What is the InChIKey of (E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is AIDJHFMHRSNXKA-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H18O2/c22-20(15-14-17-8-4-5-9-17)19-12-6-7-13-21(19)23-16-18-10-2-1-3-11-18/h1-8,10-15H,9,16H2/b15-14+.
What are the key properties of (E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 302.37 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6139864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).