3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide

C24H25NO5 — CID 143098759

IUPAC3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide
SMILESC=C/C=C(\C=C)c1ccc(C(=O)CC(=O)Nc2ccc(OCCC)c(O)c2)c(O)c1
InChIInChI=1S/C24H25NO5/c1-4-7-16(6-3)17-8-10-19(20(26)13-17)21(27)15-24(29)25-18-9-11-23(22(28)14-18)30-12-5-2/h4,6-11,13-14,26,28H,1,3,5,12,15H2,2H3,(H,25,29)/b16-7+
InChIKeyMLXRBFGTQDDKDA-FRKPEAEDSA-N
MW407.47 g/mol
LogP4.85
Rot. Bonds10

About 3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide

3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide (PubChem CID 143098759) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide
PubChem CID143098759
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide
SMILESC=C/C=C(\C=C)c1ccc(C(=O)CC(=O)Nc2ccc(OCCC)c(O)c2)c(O)c1
InChIInChI=1S/C24H25NO5/c1-4-7-16(6-3)17-8-10-19(20(26)13-17)21(27)15-24(29)25-18-9-11-23(22(28)14-18)30-12-5-2/h4,6-11,13-14,26,28H,1,3,5,12,15H2,2H3,(H,25,29)/b16-7+
InChIKeyMLXRBFGTQDDKDA-FRKPEAEDSA-N
XLogP4.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(3-methyl-4-propoxyphenyl)propanamide
CID 130460979
[2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate
CID 175493503
N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide
CID 129312840
N-(3-amino-4-methoxyphenyl)-3,4-dipropoxybenzamide
CID 119420223
4-propoxybenzene-1,3-diol
CID 66563298
1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157147
methyl 2-hydroxy-4-(propoxycarbonylamino)benzoate
CID 139715221
N-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyethoxy)acetamide
CID 114032049
4-amino-N-(3,4-dipropoxyphenyl)pentanamide
CID 120558926
N-(3-hydroxy-4-methoxyphenyl)-2-phenylsulfanylacetamide
CID 7974901
2-methoxy-4-(pent-4-enoylamino)benzoic acid
CID 107208821
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide?
The IUPAC name of 3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide (CID 143098759) is 3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide?
The canonical SMILES for 3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide is C=C/C=C(\C=C)c1ccc(C(=O)CC(=O)Nc2ccc(OCCC)c(O)c2)c(O)c1.
What is the InChIKey of 3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide?
The InChIKey is MLXRBFGTQDDKDA-FRKPEAEDSA-N. The full InChI is InChI=1S/C24H25NO5/c1-4-7-16(6-3)17-8-10-19(20(26)13-17)21(27)15-24(29)25-18-9-11-23(22(28)14-18)30-12-5-2/h4,6-11,13-14,26,28H,1,3,5,12,15H2,2H3,(H,25,29)/b16-7+.
What are the key properties of 3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide?
3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide has a molecular weight of 407.47 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxyphenyl]-N-(3-hydroxy-4-propoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 143098759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).