(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide

C24H29N3O5 — CID 172614169

IUPAC(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide
SMILESCc1cc(C(=O)N2Cc3cccc(N(CCO)C(=O)/C=C/CN(C)C)c3C2)c(O)cc1O
InChIInChI=1S/C24H29N3O5/c1-16-12-18(22(30)13-21(16)29)24(32)26-14-17-6-4-7-20(19(17)15-26)27(10-11-28)23(31)8-5-9-25(2)3/h4-8,12-13,28-30H,9-11,14-15H2,1-3H3/b8-5+
InChIKeyTVDGEIMKUCGTAL-VMPITWQZSA-N
MW439.51 g/mol
LogP2.01
Rot. Bonds7

About (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide

(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide (PubChem CID 172614169) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide
PubChem CID172614169
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide
SMILESCc1cc(C(=O)N2Cc3cccc(N(CCO)C(=O)/C=C/CN(C)C)c3C2)c(O)cc1O
InChIInChI=1S/C24H29N3O5/c1-16-12-18(22(30)13-21(16)29)24(32)26-14-17-6-4-7-20(19(17)15-26)27(10-11-28)23(31)8-5-9-25(2)3/h4-8,12-13,28-30H,9-11,14-15H2,1-3H3/b8-5+
InChIKeyTVDGEIMKUCGTAL-VMPITWQZSA-N
XLogP2.01
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide?
The IUPAC name of (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide (CID 172614169) is (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide?
The canonical SMILES for (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide is Cc1cc(C(=O)N2Cc3cccc(N(CCO)C(=O)/C=C/CN(C)C)c3C2)c(O)cc1O.
What is the InChIKey of (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide?
The InChIKey is TVDGEIMKUCGTAL-VMPITWQZSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-16-12-18(22(30)13-21(16)29)24(32)26-14-17-6-4-7-20(19(17)15-26)27(10-11-28)23(31)8-5-9-25(2)3/h4-8,12-13,28-30H,9-11,14-15H2,1-3H3/b8-5+.
What are the key properties of (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide?
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide has a molecular weight of 439.51 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide is sourced from PubChem (CID 172614169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).