(E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid

C24H31NO7 — CID 70949548

IUPAC(E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OCCCC(=O)O)c2c1CC(/C(C)=C/C(=O)O)O2
InChIInChI=1S/C24H31NO7/c1-5-25(6-2)21(26)12-15(3)17-9-10-19(31-11-7-8-22(27)28)24-18(17)14-20(32-24)16(4)13-23(29)30/h9-10,12-13,20H,5-8,11,14H2,1-4H3,(H,27,28)(H,29,30)/b15-12+,16-13+
InChIKeyIQIGVPDQKXZBPR-WSGPNKEYSA-N
MW445.51 g/mol
LogP3.54
Rot. Bonds11

About (E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid

(E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid (PubChem CID 70949548) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is (E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid
PubChem CID70949548
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name(E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OCCCC(=O)O)c2c1CC(/C(C)=C/C(=O)O)O2
InChIInChI=1S/C24H31NO7/c1-5-25(6-2)21(26)12-15(3)17-9-10-19(31-11-7-8-22(27)28)24-18(17)14-20(32-24)16(4)13-23(29)30/h9-10,12-13,20H,5-8,11,14H2,1-4H3,(H,27,28)(H,29,30)/b15-12+,16-13+
InChIKeyIQIGVPDQKXZBPR-WSGPNKEYSA-N
XLogP3.54
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid with MolForge

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Related Compounds

ethyl (E)-3-[4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-7-(4-ethoxy-4-oxobutoxy)-1-benzofuran-2-yl]but-2-enoate
CID 11752373
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid
CID 67579579
4-(2,4-dichlorophenoxy)-N-ethyl-N-(oxolan-2-ylmethyl)butanamide
CID 60568779
2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid
CID 54525383
2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid
CID 70248081
5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid
CID 82266372
(E)-3-(3-chloro-4-ethoxyphenyl)but-2-enoic acid
CID 82292845
ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
CID 10337343
2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 70245124
2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid
CID 115298048
4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
CID 21286995
4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
CID 10368575

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid (CID 70949548) is (E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid is CCN(CC)C(=O)/C=C(\C)c1ccc(OCCCC(=O)O)c2c1CC(/C(C)=C/C(=O)O)O2.
What is the InChIKey of (E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid?
The InChIKey is IQIGVPDQKXZBPR-WSGPNKEYSA-N. The full InChI is InChI=1S/C24H31NO7/c1-5-25(6-2)21(26)12-15(3)17-9-10-19(31-11-7-8-22(27)28)24-18(17)14-20(32-24)16(4)13-23(29)30/h9-10,12-13,20H,5-8,11,14H2,1-4H3,(H,27,28)(H,29,30)/b15-12+,16-13+.
What are the key properties of (E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid?
(E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid has a molecular weight of 445.51 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid is sourced from PubChem (CID 70949548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).