(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid

C20H18O4 — CID 22301101

IUPAC(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
SMILESCCOC(=O)/C=C/c1ccccc1-c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C20H18O4/c1-2-24-20(23)14-12-16-8-4-6-10-18(16)17-9-5-3-7-15(17)11-13-19(21)22/h3-14H,2H2,1H3,(H,21,22)/b13-11+,14-12+
InChIKeyZTOCNRXRZHYVKS-PHEQNACWSA-N
MW322.36 g/mol
LogP4.03
Rot. Bonds6

About (E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid

(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid (PubChem CID 22301101) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
PubChem CID22301101
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
SMILESCCOC(=O)/C=C/c1ccccc1-c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C20H18O4/c1-2-24-20(23)14-12-16-8-4-6-10-18(16)17-9-5-3-7-15(17)11-13-19(21)22/h3-14H,2H2,1H3,(H,21,22)/b13-11+,14-12+
InChIKeyZTOCNRXRZHYVKS-PHEQNACWSA-N
XLogP4.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-methylselanylphenyl)prop-2-enoate
CID 134890301
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate
CID 86585374
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid
CID 67083970
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
(E)-3-[2-(2-ethenylphenyl)phenyl]prop-2-enoic acid
CID 68869387
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid
CID 169480669
ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 169480754
(Z)-3-(2-phenylphenyl)prop-2-enoic acid
CID 19261531

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid (CID 22301101) is (E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid is CCOC(=O)/C=C/c1ccccc1-c1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is ZTOCNRXRZHYVKS-PHEQNACWSA-N. The full InChI is InChI=1S/C20H18O4/c1-2-24-20(23)14-12-16-8-4-6-10-18(16)17-9-5-3-7-15(17)11-13-19(21)22/h3-14H,2H2,1H3,(H,21,22)/b13-11+,14-12+.
What are the key properties of (E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 322.36 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22301101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).