(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid

C26H31NO4 — CID 23090991

IUPAC(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid
SMILESCCCCOCCOc1ccc(-c2ccc(N3CC=CC3)c(/C=C(\C)C(=O)O)c2)cc1
InChIInChI=1S/C26H31NO4/c1-3-4-15-30-16-17-31-24-10-7-21(8-11-24)22-9-12-25(27-13-5-6-14-27)23(19-22)18-20(2)26(28)29/h5-12,18-19H,3-4,13-17H2,1-2H3,(H,28,29)/b20-18+
InChIKeyOHKOESOCZLAZLJ-CZIZESTLSA-N
MW421.54 g/mol
LogP5.41
Rot. Bonds11

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid (PubChem CID 23090991) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid
PubChem CID23090991
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid
SMILESCCCCOCCOc1ccc(-c2ccc(N3CC=CC3)c(/C=C(\C)C(=O)O)c2)cc1
InChIInChI=1S/C26H31NO4/c1-3-4-15-30-16-17-31-24-10-7-21(8-11-24)22-9-12-25(27-13-5-6-14-27)23(19-22)18-20(2)26(28)29/h5-12,18-19H,3-4,13-17H2,1-2H3,(H,28,29)/b20-18+
InChIKeyOHKOESOCZLAZLJ-CZIZESTLSA-N
XLogP5.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid
CID 23091014
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 91387000
ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate
CID 91166231
ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate
CID 86606626
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate
CID 91323486
8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 86595575
2-butoxyethyl acetate;2-phenoxyethyl acetate
CID 159790412
2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101371720
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
acetic acid;butoxybenzene
CID 162338086
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate
CID 142370018

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid (CID 23090991) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid is CCCCOCCOc1ccc(-c2ccc(N3CC=CC3)c(/C=C(\C)C(=O)O)c2)cc1.
What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is OHKOESOCZLAZLJ-CZIZESTLSA-N. The full InChI is InChI=1S/C26H31NO4/c1-3-4-15-30-16-17-31-24-10-7-21(8-11-24)22-9-12-25(27-13-5-6-14-27)23(19-22)18-20(2)26(28)29/h5-12,18-19H,3-4,13-17H2,1-2H3,(H,28,29)/b20-18+.
What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid?
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 421.54 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23090991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).