N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide

C30H28BrNO7 — CID 71535628

IUPACN-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide
SMILESCOc1cc(/C=C/C(=O)C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(NC(C)=O)c2cccc(Br)c2)ccc1O
InChIInChI=1S/C30H28BrNO7/c1-18(33)32-30(21-5-4-6-22(31)17-21)29(25(36)13-9-19-7-11-23(34)27(15-19)38-2)26(37)14-10-20-8-12-24(35)28(16-20)39-3/h4-17,29-30,34-35H,1-3H3,(H,32,33)/b13-9+,14-10+
InChIKeyWMVMTQOVEQUMAE-UTLPMFLDSA-N
MW594.46 g/mol
LogP5.24
Rot. Bonds11

About N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide

N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide (PubChem CID 71535628) has the molecular formula C30H28BrNO7 and a molecular weight of 594.46 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide
PubChem CID71535628
Molecular FormulaC30H28BrNO7
Molecular Weight594.46 g/mol
Exact Mass593.10
IUPAC NameN-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide
SMILESCOc1cc(/C=C/C(=O)C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(NC(C)=O)c2cccc(Br)c2)ccc1O
InChIInChI=1S/C30H28BrNO7/c1-18(33)32-30(21-5-4-6-22(31)17-21)29(25(36)13-9-19-7-11-23(34)27(15-19)38-2)26(37)14-10-20-8-12-24(35)28(16-20)39-3/h4-17,29-30,34-35H,1-3H3,(H,32,33)/b13-9+,14-10+
InChIKeyWMVMTQOVEQUMAE-UTLPMFLDSA-N
XLogP5.24
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.46
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]acetamide
CID 78102622
N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide
CID 78102524
(E)-N-[(E)-(3-bromophenyl)methylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 168655078
N-[(E)-5-(3-hydroxyphenyl)-2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]acetamide
CID 71536720
N-[(E)-5-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-(2-fluorophenyl)-3-oxopent-4-enyl]acetamide
CID 71535344
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
[(1S)-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663438
1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 20980889
1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione
CID 162928732
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide?
The IUPAC name of N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide (CID 71535628) is N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide.
What is the SMILES notation for N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide?
The canonical SMILES for N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide is COc1cc(/C=C/C(=O)C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(NC(C)=O)c2cccc(Br)c2)ccc1O.
What is the InChIKey of N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide?
The InChIKey is WMVMTQOVEQUMAE-UTLPMFLDSA-N. The full InChI is InChI=1S/C30H28BrNO7/c1-18(33)32-30(21-5-4-6-22(31)17-21)29(25(36)13-9-19-7-11-23(34)27(15-19)38-2)26(37)14-10-20-8-12-24(35)28(16-20)39-3/h4-17,29-30,34-35H,1-3H3,(H,32,33)/b13-9+,14-10+.
What are the key properties of N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide?
N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide has a molecular weight of 594.46 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide is sourced from PubChem (CID 71535628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).