methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate

C30H30N2O7 — CID 12997025

IUPACmethyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate
SMILESCOC(=O)CC1(O)C(=O)C(C(=O)c2ccc(OC)cc2)=C(c2ccc(OC)cc2)N1c1cc(C)c(C)cc1N
InChIInChI=1S/C30H30N2O7/c1-17-14-23(31)24(15-18(17)2)32-27(19-6-10-21(37-3)11-7-19)26(29(35)30(32,36)16-25(33)39-5)28(34)20-8-12-22(38-4)13-9-20/h6-15,36H,16,31H2,1-5H3
InChIKeyJYMSUUWAAJLMIC-UHFFFAOYSA-N
MW530.58 g/mol
LogP3.84
Rot. Bonds8

About methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate

methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate (PubChem CID 12997025) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate
PubChem CID12997025
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Namemethyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate
SMILESCOC(=O)CC1(O)C(=O)C(C(=O)c2ccc(OC)cc2)=C(c2ccc(OC)cc2)N1c1cc(C)c(C)cc1N
InChIInChI=1S/C30H30N2O7/c1-17-14-23(31)24(15-18(17)2)32-27(19-6-10-21(37-3)11-7-19)26(29(35)30(32,36)16-25(33)39-5)28(34)20-8-12-22(38-4)13-9-20/h6-15,36H,16,31H2,1-5H3
InChIKeyJYMSUUWAAJLMIC-UHFFFAOYSA-N
XLogP3.84
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1-naphthalen-1-yl-3-oxopyrrol-2-yl]acetate
CID 12997022
methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate
CID 139216799
methyl 2-[(2S)-2-hydroxy-1,5-bis(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate
CID 40541278
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
methyl 2-[5-(4-methoxybenzoyl)-3-methyl-1H-pyrrol-2-yl]acetate
CID 67639316
ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate
CID 143535524
(3,4-dimethylphenyl)-(4-methoxy-3-methylphenyl)methanone;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 162090190
[4-[4-[4-[4-[4-[4-[4-(4-methoxyphenoxy)benzoyl]phenoxy]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 20643575
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 86169372
ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90873259

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate?
The IUPAC name of methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate (CID 12997025) is methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate is COC(=O)CC1(O)C(=O)C(C(=O)c2ccc(OC)cc2)=C(c2ccc(OC)cc2)N1c1cc(C)c(C)cc1N.
What is the InChIKey of methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate?
The InChIKey is JYMSUUWAAJLMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-17-14-23(31)24(15-18(17)2)32-27(19-6-10-21(37-3)11-7-19)26(29(35)30(32,36)16-25(33)39-5)28(34)20-8-12-22(38-4)13-9-20/h6-15,36H,16,31H2,1-5H3.
What are the key properties of methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate?
methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate has a molecular weight of 530.58 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate is sourced from PubChem (CID 12997025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).