4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid

C26H23Cl2NO8 — CID 142344086

IUPAC4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
SMILESCOc1cc(CO)cc(OC)c1-c1ccc(CC(NC(=O)c2c(Cl)cc(C(=O)O)cc2Cl)C(=O)O)cc1
InChIInChI=1S/C26H23Cl2NO8/c1-36-20-8-14(12-30)9-21(37-2)22(20)15-5-3-13(4-6-15)7-19(26(34)35)29-24(31)23-17(27)10-16(25(32)33)11-18(23)28/h3-6,8-11,19,30H,7,12H2,1-2H3,(H,29,31)(H,32,33)(H,34,35)
InChIKeyKJLUIQRSHJJDGP-UHFFFAOYSA-N
MW548.38 g/mol
LogP4.29
Rot. Bonds10

About 4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid

4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid (PubChem CID 142344086) has the molecular formula C26H23Cl2NO8 and a molecular weight of 548.38 g/mol. Its IUPAC name is 4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
PubChem CID142344086
Molecular FormulaC26H23Cl2NO8
Molecular Weight548.38 g/mol
Exact Mass547.08
IUPAC Name4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
SMILESCOc1cc(CO)cc(OC)c1-c1ccc(CC(NC(=O)c2c(Cl)cc(C(=O)O)cc2Cl)C(=O)O)cc1
InChIInChI=1S/C26H23Cl2NO8/c1-36-20-8-14(12-30)9-21(37-2)22(20)15-5-3-13(4-6-15)7-19(26(34)35)29-24(31)23-17(27)10-16(25(32)33)11-18(23)28/h3-6,8-11,19,30H,7,12H2,1-2H3,(H,29,31)(H,32,33)(H,34,35)
InChIKeyKJLUIQRSHJJDGP-UHFFFAOYSA-N
XLogP4.29
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.38
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 158300398
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 54208245
methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 146233483
methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate
CID 170645609
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(2-hydroxyethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 54075239
N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide
CID 21024464
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoate
CID 66843036
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate
CID 66843415
4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
CID 174412836

Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?
The IUPAC name of 4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid (CID 142344086) is 4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid is COc1cc(CO)cc(OC)c1-c1ccc(CC(NC(=O)c2c(Cl)cc(C(=O)O)cc2Cl)C(=O)O)cc1.
What is the InChIKey of 4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?
The InChIKey is KJLUIQRSHJJDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO8/c1-36-20-8-14(12-30)9-21(37-2)22(20)15-5-3-13(4-6-15)7-19(26(34)35)29-24(31)23-17(27)10-16(25(32)33)11-18(23)28/h3-6,8-11,19,30H,7,12H2,1-2H3,(H,29,31)(H,32,33)(H,34,35).
What are the key properties of 4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?
4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid has a molecular weight of 548.38 g/mol, XLogP of 4.29, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 142344086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).