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

C31H26O3 — CID 160808164

IUPAC8-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
SMILESC=C1Cc2ccc(OCc3ccccc3)cc21.O=C1Cc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C16H14O.C15H12O2/c1-12-9-14-7-8-15(10-16(12)14)17-11-13-5-3-2-4-6-13;16-15-8-12-6-7-13(9-14(12)15)17-10-11-4-2-1-3-5-11/h2-8,10H,1,9,11H2;1-7,9H,8,10H2
InChIKeySDYUNULQDXXPKS-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.84
Rot. Bonds6

About 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

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 (PubChem CID 160808164) has the molecular formula C31H26O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID160808164
Molecular FormulaC31H26O3
Molecular Weight446.55 g/mol
Exact Mass446.19
IUPAC Name8-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
SMILESC=C1Cc2ccc(OCc3ccccc3)cc21.O=C1Cc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C16H14O.C15H12O2/c1-12-9-14-7-8-15(10-16(12)14)17-11-13-5-3-2-4-6-13;16-15-8-12-6-7-13(9-14(12)15)17-10-11-4-2-1-3-5-11/h2-8,10H,1,9,11H2;1-7,9H,8,10H2
InChIKeySDYUNULQDXXPKS-UHFFFAOYSA-N
XLogP6.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

8-methylidene-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 58380051
4-methylidene-6-phenylmethoxy-2,3-dihydro-1H-isoquinoline
CID 145043071
(2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid
CID 68770096
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
ethane;6-phenylmethoxy-2,3-dihydroisoindol-1-one
CID 91072000
3-phenylmethoxy-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-one
CID 118324757
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
5-hydroxy-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 134964342
1-methyl-5-phenylmethoxy-2H-indol-3-one
CID 155591084
6-phenylmethoxy-3H-isoindol-1-amine
CID 160873033
5-phenylmethoxy-3H-1-benzofuran-2-one
CID 50887902
4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-one
CID 170705975

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1Cc2ccc(OCc3ccccc3)cc21.O=C1Cc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 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?
The InChIKey is SDYUNULQDXXPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O.C15H12O2/c1-12-9-14-7-8-15(10-16(12)14)17-11-13-5-3-2-4-6-13;16-15-8-12-6-7-13(9-14(12)15)17-10-11-4-2-1-3-5-11/h2-8,10H,1,9,11H2;1-7,9H,8,10H2.
What are the key properties of 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?
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 has a molecular weight of 446.55 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160808164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).