(E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid

C16H19ClO5 — CID 82551618

IUPAC(E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid
SMILESCCCOc1cc(C(=O)/C=C/C(=O)O)c(OCCC)cc1Cl
InChIInChI=1S/C16H19ClO5/c1-3-7-21-14-10-12(17)15(22-8-4-2)9-11(14)13(18)5-6-16(19)20/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)/b6-5+
InChIKeyJIGKCQLCJISGIC-AATRIKPKSA-N
MW326.78 g/mol
LogP3.74
Rot. Bonds9

About (E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid

(E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 82551618) has the molecular formula C16H19ClO5 and a molecular weight of 326.78 g/mol. Its IUPAC name is (E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID82551618
Molecular FormulaC16H19ClO5
Molecular Weight326.78 g/mol
Exact Mass326.09
IUPAC Name(E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid
SMILESCCCOc1cc(C(=O)/C=C/C(=O)O)c(OCCC)cc1Cl
InChIInChI=1S/C16H19ClO5/c1-3-7-21-14-10-12(17)15(22-8-4-2)9-11(14)13(18)5-6-16(19)20/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)/b6-5+
InChIKeyJIGKCQLCJISGIC-AATRIKPKSA-N
XLogP3.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
CID 82053552
(E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid
CID 82267193
(E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid
CID 82264718
(E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid
CID 82553860
2-chloro-5-methoxy-4-propoxybenzoic acid
CID 66528858
1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one
CID 83959343
4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 77055038
N-(2,4-dichloro-5-propoxyphenyl)acetamide
CID 165356736
methyl 5-amino-2-chloro-4-propoxybenzoate
CID 112757042
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate
CID 82551620
1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate
CID 91716972

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid (CID 82551618) is (E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid is CCCOc1cc(C(=O)/C=C/C(=O)O)c(OCCC)cc1Cl.
What is the InChIKey of (E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is JIGKCQLCJISGIC-AATRIKPKSA-N. The full InChI is InChI=1S/C16H19ClO5/c1-3-7-21-14-10-12(17)15(22-8-4-2)9-11(14)13(18)5-6-16(19)20/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)/b6-5+.
What are the key properties of (E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid?
(E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 326.78 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 82551618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).