(E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid

C36H32O4 — CID 52947851

IUPAC(E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C/c1ccccc1
InChIInChI=1S/2C18H16O2/c2*19-18(20)14-13-17-11-5-4-10-16(17)12-6-9-15-7-2-1-3-8-15/h1-8,10-14H,9H2,(H,19,20);1-11,13-14H,12H2,(H,19,20)/b12-6+,14-13+;9-6+,14-13+
InChIKeyQRLAGHDTOFFHIC-UMYPGWKJSA-N
MW528.65 g/mol
LogP8.08
Rot. Bonds10

About (E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid

(E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid (PubChem CID 52947851) has the molecular formula C36H32O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is (E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid
PubChem CID52947851
Molecular FormulaC36H32O4
Molecular Weight528.65 g/mol
Exact Mass528.23
IUPAC Name(E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C/c1ccccc1
InChIInChI=1S/2C18H16O2/c2*19-18(20)14-13-17-11-5-4-10-16(17)12-6-9-15-7-2-1-3-8-15/h1-8,10-14H,9H2,(H,19,20);1-11,13-14H,12H2,(H,19,20)/b12-6+,14-13+;9-6+,14-13+
InChIKeyQRLAGHDTOFFHIC-UMYPGWKJSA-N
XLogP8.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-(3-phenoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
CID 70192323
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
(Z)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
CID 177394231
3-[2-[3-(3-phenoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid
CID 70238101
3-phenylprop-1-enylbenzene;tetrahydrofluoride
CID 174822249
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
ethane;[(E)-3-phenylprop-1-enyl]benzene
CID 143041114
CID 131855579
CID 131855579
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid
CID 170484079
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid (CID 52947851) is (E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C/c1ccccc1.
What is the InChIKey of (E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid?
The InChIKey is QRLAGHDTOFFHIC-UMYPGWKJSA-N. The full InChI is InChI=1S/2C18H16O2/c2*19-18(20)14-13-17-11-5-4-10-16(17)12-6-9-15-7-2-1-3-8-15/h1-8,10-14H,9H2,(H,19,20);1-11,13-14H,12H2,(H,19,20)/b12-6+,14-13+;9-6+,14-13+.
What are the key properties of (E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid has a molecular weight of 528.65 g/mol, XLogP of 8.08, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 52947851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).