3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid

C27H28N2O7 — CID 23512378

IUPAC3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
SMILESCOc1cc(CC(=O)CCOc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C27H28N2O7/c1-17-6-4-5-7-21(17)28-27(33)29-22-10-8-18(15-24(22)34-2)14-20(30)12-13-36-23-11-9-19(26(31)32)16-25(23)35-3/h4-11,15-16H,12-14H2,1-3H3,(H,31,32)(H2,28,29,33)
InChIKeyMTMFTQXSNUDKRB-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.94
Rot. Bonds11

About 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid

3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid (PubChem CID 23512378) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
PubChem CID23512378
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
SMILESCOc1cc(CC(=O)CCOc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C27H28N2O7/c1-17-6-4-5-7-21(17)28-27(33)29-22-10-8-18(15-24(22)34-2)14-20(30)12-13-36-23-11-9-19(26(31)32)16-25(23)35-3/h4-11,15-16H,12-14H2,1-3H3,(H,31,32)(H2,28,29,33)
InChIKeyMTMFTQXSNUDKRB-UHFFFAOYSA-N
XLogP4.94
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512377
ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine
CID 23511786
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid
CID 69333407
3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
CID 69332175
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700
4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid
CID 69332400
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377
3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
CID 23512394
4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid
CID 69332393
4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid
CID 23512113
4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid
CID 69333049
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid?
The IUPAC name of 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid (CID 23512378) is 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid?
The canonical SMILES for 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid is COc1cc(CC(=O)CCOc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid?
The InChIKey is MTMFTQXSNUDKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-17-6-4-5-7-21(17)28-27(33)29-22-10-8-18(15-24(22)34-2)14-20(30)12-13-36-23-11-9-19(26(31)32)16-25(23)35-3/h4-11,15-16H,12-14H2,1-3H3,(H,31,32)(H2,28,29,33).
What are the key properties of 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid?
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid has a molecular weight of 492.53 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid is sourced from PubChem (CID 23512378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).