benzylbenzene;diphenylmethanone;prop-2-enyl formate

C30H28O3 — CID 174817716

IUPACbenzylbenzene;diphenylmethanone;prop-2-enyl formate
SMILESC=CCOC=O.O=C(c1ccccc1)c1ccccc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H10O.C13H12.C4H6O2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-3-6-4-5/h1-10H;1-10H,11H2;2,4H,1,3H2
InChIKeyKSRXKAOVTXWKLH-UHFFFAOYSA-N
MW436.55 g/mol
LogP6.54
Rot. Bonds7

About benzylbenzene;diphenylmethanone;prop-2-enyl formate

benzylbenzene;diphenylmethanone;prop-2-enyl formate (PubChem CID 174817716) has the molecular formula C30H28O3 and a molecular weight of 436.55 g/mol. Its IUPAC name is benzylbenzene;diphenylmethanone;prop-2-enyl formate.

Molecular Properties

Compound Namebenzylbenzene;diphenylmethanone;prop-2-enyl formate
PubChem CID174817716
Molecular FormulaC30H28O3
Molecular Weight436.55 g/mol
Exact Mass436.20
IUPAC Namebenzylbenzene;diphenylmethanone;prop-2-enyl formate
SMILESC=CCOC=O.O=C(c1ccccc1)c1ccccc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H10O.C13H12.C4H6O2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-3-6-4-5/h1-10H;1-10H,11H2;2,4H,1,3H2
InChIKeyKSRXKAOVTXWKLH-UHFFFAOYSA-N
XLogP6.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzylbenzene;prop-2-enyl formate
CID 174413200
(3-benzoyl-5-benzylphenyl)-phenylmethanone
CID 13496348
1,2-dichlorobenzene;prop-2-enyl formate
CID 174878144
chloroethene;diphenylmethanone
CID 159955636
diphenylmethanone;1-phenylbut-3-en-1-one
CID 122640182
diphenylmethanone
CID 3102
2-(4-benzoylphenyl)sulfanylethyl formate
CID 89028971
formic acid;prop-2-enyl benzoate
CID 174813743
diphenylmethanone;propanal
CID 159329764
bromomethylbenzene;diphenylmethanone
CID 159613438
diphenylmethanone;gold
CID 174931146
copper;prop-2-enyl formate
CID 88526438

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;diphenylmethanone;prop-2-enyl formate?
The IUPAC name of benzylbenzene;diphenylmethanone;prop-2-enyl formate (CID 174817716) is benzylbenzene;diphenylmethanone;prop-2-enyl formate.
What is the SMILES notation for benzylbenzene;diphenylmethanone;prop-2-enyl formate?
The canonical SMILES for benzylbenzene;diphenylmethanone;prop-2-enyl formate is C=CCOC=O.O=C(c1ccccc1)c1ccccc1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;diphenylmethanone;prop-2-enyl formate?
The InChIKey is KSRXKAOVTXWKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C13H12.C4H6O2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-3-6-4-5/h1-10H;1-10H,11H2;2,4H,1,3H2.
What are the key properties of benzylbenzene;diphenylmethanone;prop-2-enyl formate?
benzylbenzene;diphenylmethanone;prop-2-enyl formate has a molecular weight of 436.55 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;diphenylmethanone;prop-2-enyl formate is sourced from PubChem (CID 174817716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).