(E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid

C29H33F2NO2 — CID 145378193

IUPAC(E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC=CCCN1C(C)CC(c2ccccc2CCC)=C(C)C1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C29H33F2NO2/c1-5-7-15-32-19(3)16-24(23-12-9-8-11-22(23)10-6-2)20(4)29(32)28-25(30)17-21(18-26(28)31)13-14-27(33)34/h5,8-9,11-14,17-19,29H,1,6-7,10,15-16H2,2-4H3,(H,33,34)/b14-13+
InChIKeyFDKLTBDKEMYMEE-BUHFOSPRSA-N
MW465.58 g/mol
LogP7.20
Rot. Bonds9

About (E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid

(E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 145378193) has the molecular formula C29H33F2NO2 and a molecular weight of 465.58 g/mol. Its IUPAC name is (E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID145378193
Molecular FormulaC29H33F2NO2
Molecular Weight465.58 g/mol
Exact Mass465.25
IUPAC Name(E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC=CCCN1C(C)CC(c2ccccc2CCC)=C(C)C1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C29H33F2NO2/c1-5-7-15-32-19(3)16-24(23-12-9-8-11-22(23)10-6-2)20(4)29(32)28-25(30)17-21(18-26(28)31)13-14-27(33)34/h5,8-9,11-14,17-19,29H,1,6-7,10,15-16H2,2-4H3,(H,33,34)/b14-13+
InChIKeyFDKLTBDKEMYMEE-BUHFOSPRSA-N
XLogP7.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 145378193) is (E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid is C=CCCN1C(C)CC(c2ccccc2CCC)=C(C)C1c1c(F)cc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is FDKLTBDKEMYMEE-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H33F2NO2/c1-5-7-15-32-19(3)16-24(23-12-9-8-11-22(23)10-6-2)20(4)29(32)28-25(30)17-21(18-26(28)31)13-14-27(33)34/h5,8-9,11-14,17-19,29H,1,6-7,10,15-16H2,2-4H3,(H,33,34)/b14-13+.
What are the key properties of (E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid?
(E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 465.58 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-but-3-enyl-2,5-dimethyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 145378193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).