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

C30H35F2NO2 — CID 145378157

IUPAC(E)-3-[4-[1-but-3-enyl-2-ethyl-5-methyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC=CCCN1C(CC)CC(c2ccccc2CCC)=C(C)C1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C30H35F2NO2/c1-5-8-16-33-23(7-3)19-25(24-13-10-9-12-22(24)11-6-2)20(4)30(33)29-26(31)17-21(18-27(29)32)14-15-28(34)35/h5,9-10,12-15,17-18,23,30H,1,6-8,11,16,19H2,2-4H3,(H,34,35)/b15-14+
InChIKeyFXUASRIOYVBTFF-CCEZHUSRSA-N
MW479.61 g/mol
LogP7.59
Rot. Bonds10

About (E)-3-[4-[1-but-3-enyl-2-ethyl-5-methyl-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-ethyl-5-methyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 145378157) has the molecular formula C30H35F2NO2 and a molecular weight of 479.61 g/mol. Its IUPAC name is (E)-3-[4-[1-but-3-enyl-2-ethyl-5-methyl-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-ethyl-5-methyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID145378157
Molecular FormulaC30H35F2NO2
Molecular Weight479.61 g/mol
Exact Mass479.26
IUPAC Name(E)-3-[4-[1-but-3-enyl-2-ethyl-5-methyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC=CCCN1C(CC)CC(c2ccccc2CCC)=C(C)C1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C30H35F2NO2/c1-5-8-16-33-23(7-3)19-25(24-13-10-9-12-22(24)11-6-2)20(4)30(33)29-26(31)17-21(18-27(29)32)14-15-28(34)35/h5,9-10,12-15,17-18,23,30H,1,6-8,11,16,19H2,2-4H3,(H,34,35)/b15-14+
InChIKeyFXUASRIOYVBTFF-CCEZHUSRSA-N
XLogP7.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 57.59
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-ethyl-5-methyl-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-ethyl-5-methyl-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-ethyl-5-methyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 145378157) is (E)-3-[4-[1-but-3-enyl-2-ethyl-5-methyl-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-ethyl-5-methyl-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-ethyl-5-methyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid is C=CCCN1C(CC)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-ethyl-5-methyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is FXUASRIOYVBTFF-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H35F2NO2/c1-5-8-16-33-23(7-3)19-25(24-13-10-9-12-22(24)11-6-2)20(4)30(33)29-26(31)17-21(18-27(29)32)14-15-28(34)35/h5,9-10,12-15,17-18,23,30H,1,6-8,11,16,19H2,2-4H3,(H,34,35)/b15-14+.
What are the key properties of (E)-3-[4-[1-but-3-enyl-2-ethyl-5-methyl-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-ethyl-5-methyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 479.61 g/mol, XLogP of 7.59, 10 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-ethyl-5-methyl-4-(2-propylphenyl)-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 145378157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).