3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one

C24H23N3O7 — CID 123868019

IUPAC3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cccnc2Nc2cc(CO)c(CO)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H23N3O7/c1-33-22-8-6-16(11-20(22)27(31)32)21(30)7-5-15-4-3-9-25-24(15)26-18-10-17(13-28)19(14-29)23(12-18)34-2/h3-12,28-29H,13-14H2,1-2H3,(H,25,26)
InChIKeyFXZLHZMMGXKBKO-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.63
Rot. Bonds10

About 3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one

3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 123868019) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is 3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
PubChem CID123868019
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cccnc2Nc2cc(CO)c(CO)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H23N3O7/c1-33-22-8-6-16(11-20(22)27(31)32)21(30)7-5-15-4-3-9-25-24(15)26-18-10-17(13-28)19(14-29)23(12-18)34-2/h3-12,28-29H,13-14H2,1-2H3,(H,25,26)
InChIKeyFXZLHZMMGXKBKO-UHFFFAOYSA-N
XLogP3.63
TPSA144.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one
CID 118000114
(E)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118000103
1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one
CID 123659495
1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 123976851
(E)-1-(3-amino-4-methoxyphenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one;(E)-3-(2-anilino-3-pyridinyl)-1-(4-chlorophenyl)prop-2-en-1-one;(E)-1-(3,4-dimethoxyphenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 159180885
1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one
CID 123938743
(E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 118000094
3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 154059906
(E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 159723124
1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059909
1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059881
1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 123651664

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (CID 123868019) is 3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cccnc2Nc2cc(CO)c(CO)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is FXZLHZMMGXKBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7/c1-33-22-8-6-16(11-20(22)27(31)32)21(30)7-5-15-4-3-9-25-24(15)26-18-10-17(13-28)19(14-29)23(12-18)34-2/h3-12,28-29H,13-14H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 465.46 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 123868019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).