(Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

C21H25NO5 — CID 156727803

IUPAC(Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILESCOc1cc(CCC(=O)/C=C(\O)CCc2ccc(O)c(OC)c2)ccc1N
InChIInChI=1S/C21H25NO5/c1-26-20-11-14(5-9-18(20)22)3-7-16(23)13-17(24)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-13,24-25H,3-4,7-8,22H2,1-2H3/b17-13-
InChIKeyCNZJJNLMQCJUFZ-LGMDPLHJSA-N
MW371.43 g/mol
LogP3.57
Rot. Bonds9

About (Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

(Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (PubChem CID 156727803) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one.

Molecular Properties

Compound Name(Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
PubChem CID156727803
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILESCOc1cc(CCC(=O)/C=C(\O)CCc2ccc(O)c(OC)c2)ccc1N
InChIInChI=1S/C21H25NO5/c1-26-20-11-14(5-9-18(20)22)3-7-16(23)13-17(24)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-13,24-25H,3-4,7-8,22H2,1-2H3/b17-13-
InChIKeyCNZJJNLMQCJUFZ-LGMDPLHJSA-N
XLogP3.57
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
CID 5372374
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
CID 175936648
CID 175936648
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The IUPAC name of (Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (CID 156727803) is (Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one.
What is the SMILES notation for (Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The canonical SMILES for (Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one is COc1cc(CCC(=O)/C=C(\O)CCc2ccc(O)c(OC)c2)ccc1N.
What is the InChIKey of (Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The InChIKey is CNZJJNLMQCJUFZ-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H25NO5/c1-26-20-11-14(5-9-18(20)22)3-7-16(23)13-17(24)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-13,24-25H,3-4,7-8,22H2,1-2H3/b17-13-.
What are the key properties of (Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
(Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one has a molecular weight of 371.43 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one is sourced from PubChem (CID 156727803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).