[2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate

C27H27N3O9 — CID 126229853

IUPAC[2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate
SMILESCOc1cc(C(=O)Nc2cccc(C(=O)NNC(=O)c3cc(OC)c(OC)c(OC)c3)c2)ccc1OC(C)=O
InChIInChI=1S/C27H27N3O9/c1-15(31)39-20-10-9-17(12-21(20)35-2)25(32)28-19-8-6-7-16(11-19)26(33)29-30-27(34)18-13-22(36-3)24(38-5)23(14-18)37-4/h6-14H,1-5H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyJCNAKQIQIRWXOW-UHFFFAOYSA-N
MW537.53 g/mol
LogP2.97
Rot. Bonds9

About [2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate

[2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 126229853) has the molecular formula C27H27N3O9 and a molecular weight of 537.53 g/mol. Its IUPAC name is [2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID126229853
Molecular FormulaC27H27N3O9
Molecular Weight537.53 g/mol
Exact Mass537.17
IUPAC Name[2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate
SMILESCOc1cc(C(=O)Nc2cccc(C(=O)NNC(=O)c3cc(OC)c(OC)c(OC)c3)c2)ccc1OC(C)=O
InChIInChI=1S/C27H27N3O9/c1-15(31)39-20-10-9-17(12-21(20)35-2)25(32)28-19-8-6-7-16(11-19)26(33)29-30-27(34)18-13-22(36-3)24(38-5)23(14-18)37-4/h6-14H,1-5H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyJCNAKQIQIRWXOW-UHFFFAOYSA-N
XLogP2.97
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]amino]carbamoyl]-2-methoxyphenyl] acetate
CID 126230266
4-chloro-N-[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126231777
3,4,5-trimethoxy-N-[3-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126231092
3-methyl-N-[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126229364
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
[2-methoxy-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 17362444
3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]benzamide
CID 43056910
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3,4,5-trimethoxybenzamide
CID 5167403
3-acetamido-N-(2,4-dimethoxy-3-methylphenyl)benzamide
CID 110792976
N-[3-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 42427639
[3-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927978
N'-(3-iodobenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 2715629

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate (CID 126229853) is [2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate is COc1cc(C(=O)Nc2cccc(C(=O)NNC(=O)c3cc(OC)c(OC)c(OC)c3)c2)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is JCNAKQIQIRWXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O9/c1-15(31)39-20-10-9-17(12-21(20)35-2)25(32)28-19-8-6-7-16(11-19)26(33)29-30-27(34)18-13-22(36-3)24(38-5)23(14-18)37-4/h6-14H,1-5H3,(H,28,32)(H,29,33)(H,30,34).
What are the key properties of [2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate?
[2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 537.53 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 126229853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).