(2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid

C17H14O3 — CID 68770096

IUPAC(2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid
SMILESO=C(O)/C=C1\Cc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C17H14O3/c18-17(19)9-14-8-13-6-7-15(10-16(13)14)20-11-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2,(H,18,19)/b14-9+
InChIKeyKCNVJTWCPNUDAH-NTEUORMPSA-N
MW266.30 g/mol
LogP3.29
Rot. Bonds4

About (2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid

(2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid (PubChem CID 68770096) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid
PubChem CID68770096
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name(2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid
SMILESO=C(O)/C=C1\Cc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C17H14O3/c18-17(19)9-14-8-13-6-7-15(10-16(13)14)20-11-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2,(H,18,19)/b14-9+
InChIKeyKCNVJTWCPNUDAH-NTEUORMPSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-methylidene-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 58380051
8-methylidene-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene;4-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 160808164
(2E)-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetate
CID 23111685
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate
CID 68632175
methyl (2E)-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetate
CID 59590801
(3-methyl-5-phenylmethoxy-1H-inden-2-yl)-piperidin-1-ylmethanone
CID 157345113
ethane;6-phenylmethoxy-2,3-dihydroisoindol-1-one
CID 91072000
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate
CID 163766107
6-phenylmethoxy-3H-isoindol-1-amine
CID 160873033
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid?
The IUPAC name of (2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid (CID 68770096) is (2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid.
What is the SMILES notation for (2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid?
The canonical SMILES for (2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid is O=C(O)/C=C1\Cc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of (2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid?
The InChIKey is KCNVJTWCPNUDAH-NTEUORMPSA-N. The full InChI is InChI=1S/C17H14O3/c18-17(19)9-14-8-13-6-7-15(10-16(13)14)20-11-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2,(H,18,19)/b14-9+.
What are the key properties of (2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid?
(2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid has a molecular weight of 266.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid is sourced from PubChem (CID 68770096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).