5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid

C25H31NO3 — CID 85040824

IUPAC5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
SMILESCCOc1c(-c2cnccc2C=CC(C)=CC(=O)O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H31NO3/c1-7-29-25-21(17(4)5)13-20(16(2)3)14-22(25)23-15-26-11-10-19(23)9-8-18(6)12-24(27)28/h8-17H,7H2,1-6H3,(H,27,28)
InChIKeyMPPQDPPMOLDSQC-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.44
Rot. Bonds8

About 5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid

5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 85040824) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
PubChem CID85040824
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
SMILESCCOc1c(-c2cnccc2C=CC(C)=CC(=O)O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H31NO3/c1-7-29-25-21(17(4)5)13-20(16(2)3)14-22(25)23-15-26-11-10-19(23)9-8-18(6)12-24(27)28/h8-17H,7H2,1-6H3,(H,27,28)
InChIKeyMPPQDPPMOLDSQC-UHFFFAOYSA-N
XLogP6.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.44
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

(2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
CID 10906425
5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid
CID 85040938
(Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
CID 66896560
5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
CID 85060845
(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid
CID 10274512
ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate
CID 10872705
(Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid
CID 69219992
methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate
CID 69217714
3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 66896797
(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
CID 10225147
3-[2,4-di(propan-2-yl)phenyl]pyridine-4-carboxylic acid
CID 66474068
7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 85041146

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid (CID 85040824) is 5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid is CCOc1c(-c2cnccc2C=CC(C)=CC(=O)O)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is MPPQDPPMOLDSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-7-29-25-21(17(4)5)13-20(16(2)3)14-22(25)23-15-26-11-10-19(23)9-8-18(6)12-24(27)28/h8-17H,7H2,1-6H3,(H,27,28).
What are the key properties of 5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid?
5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 393.53 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 85040824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).