(Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid

C19H23NO3 — CID 23184440

IUPAC(Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(/CN2CC3CC=CCC3C2)C(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-23-18-8-6-14(7-9-18)10-17(19(21)22)13-20-11-15-4-2-3-5-16(15)12-20/h2-3,6-10,15-16H,4-5,11-13H2,1H3,(H,21,22)/b17-10-
InChIKeyHQZJYTPJTYVCRH-YVLHZVERSA-N
MW313.40 g/mol
LogP3.06
Rot. Bonds5

About (Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid

(Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 23184440) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID23184440
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(/CN2CC3CC=CCC3C2)C(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-23-18-8-6-14(7-9-18)10-17(19(21)22)13-20-11-15-4-2-3-5-16(15)12-20/h2-3,6-10,15-16H,4-5,11-13H2,1H3,(H,21,22)/b17-10-
InChIKeyHQZJYTPJTYVCRH-YVLHZVERSA-N
XLogP3.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid with MolForge

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Related Compounds

2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid
CID 67883872
(2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
CID 67759515
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
2-[(4-methoxyphenyl)methylidene]-8-methylnonanoic acid
CID 67747447
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
(2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
CID 6522836
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 173209680
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(4-methoxyphenyl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845589
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
(2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid
CID 141485871
(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435525

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid (CID 23184440) is (Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C(/CN2CC3CC=CCC3C2)C(=O)O)cc1.
What is the InChIKey of (Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is HQZJYTPJTYVCRH-YVLHZVERSA-N. The full InChI is InChI=1S/C19H23NO3/c1-23-18-8-6-14(7-9-18)10-17(19(21)22)13-20-11-15-4-2-3-5-16(15)12-20/h2-3,6-10,15-16H,4-5,11-13H2,1H3,(H,21,22)/b17-10-.
What are the key properties of (Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid?
(Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 23184440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).