7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride

C15H19ClO4 — CID 173099337

IUPAC7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride
SMILESCOc1ccc(C(CC=CC=CC(=O)O)OC)cc1.Cl
InChIInChI=1S/C15H18O4.ClH/c1-18-13-10-8-12(9-11-13)14(19-2)6-4-3-5-7-15(16)17;/h3-5,7-11,14H,6H2,1-2H3,(H,16,17);1H
InChIKeyKJDJDMKXGKOJBM-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.39
Rot. Bonds7

About 7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride

7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride (PubChem CID 173099337) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride.

Molecular Properties

Compound Name7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride
PubChem CID173099337
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride
SMILESCOc1ccc(C(CC=CC=CC(=O)O)OC)cc1.Cl
InChIInChI=1S/C15H18O4.ClH/c1-18-13-10-8-12(9-11-13)14(19-2)6-4-3-5-7-15(16)17;/h3-5,7-11,14H,6H2,1-2H3,(H,16,17);1H
InChIKeyKJDJDMKXGKOJBM-UHFFFAOYSA-N
XLogP3.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-7-phenylhepta-2,4-dienoic acid
CID 74015255
(2E,4E)-N-hydroxy-7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienamide
CID 23072465
N-hydroxy-7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienamide
CID 74015257
7-methoxy-7-phenylhepta-2,4-dienoyl chloride
CID 91213709
N-(2-amino-3-pyridinyl)-7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienamide
CID 87518782
(7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid
CID 142680485
(E)-4-(4-methoxyphenyl)but-2-enoic acid
CID 67215752
4-(4-methoxyphenyl)but-2-enoic acid
CID 57252854
[(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
CID 23818160
4-methoxy-1,4-bis(4-methoxyphenyl)butan-1-one
CID 15310595
5-(4-methoxyphenyl)hepta-2,4-dienoic acid
CID 54040855
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride?
The IUPAC name of 7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride (CID 173099337) is 7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride.
What is the SMILES notation for 7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride?
The canonical SMILES for 7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride is COc1ccc(C(CC=CC=CC(=O)O)OC)cc1.Cl.
What is the InChIKey of 7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride?
The InChIKey is KJDJDMKXGKOJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4.ClH/c1-18-13-10-8-12(9-11-13)14(19-2)6-4-3-5-7-15(16)17;/h3-5,7-11,14H,6H2,1-2H3,(H,16,17);1H.
What are the key properties of 7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride?
7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride has a molecular weight of 298.77 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienoic acid;hydrochloride is sourced from PubChem (CID 173099337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).