diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate

C31H36O4 — CID 67021609

IUPACdiphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H26O3.C13H10O/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h8-13,15H,4-7,14H2,1-3H3;1-10H
InChIKeyXBZAXQPTMXONBR-UHFFFAOYSA-N
MW472.63 g/mol
LogP7.39
Rot. Bonds11

About diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate

diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 67021609) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namediphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID67021609
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Namediphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H26O3.C13H10O/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h8-13,15H,4-7,14H2,1-3H3;1-10H
InChIKeyXBZAXQPTMXONBR-UHFFFAOYSA-N
XLogP7.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
CID 159959578
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 66680785
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
CID 174862857
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
CID 143965762
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 92533035
5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate
CID 66716155

Frequently Asked Questions

What is the IUPAC name of diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate (CID 67021609) is diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate is CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is XBZAXQPTMXONBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.C13H10O/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h8-13,15H,4-7,14H2,1-3H3;1-10H.
What are the key properties of diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate?
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 472.63 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 67021609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).