3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid

C19H20ClNO6 — CID 56833240

IUPAC3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid
SMILESCOC(=O)NCCOC(c1cccc(Cl)c1)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C19H20ClNO6/c1-25-16-7-6-13(18(22)23)11-15(16)17(12-4-3-5-14(20)10-12)27-9-8-21-19(24)26-2/h3-7,10-11,17H,8-9H2,1-2H3,(H,21,24)(H,22,23)
InChIKeySPSCHQQQYWAADF-UHFFFAOYSA-N
MW393.82 g/mol
LogP3.51
Rot. Bonds8

About 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid

3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid (PubChem CID 56833240) has the molecular formula C19H20ClNO6 and a molecular weight of 393.82 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid
PubChem CID56833240
Molecular FormulaC19H20ClNO6
Molecular Weight393.82 g/mol
Exact Mass393.10
IUPAC Name3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid
SMILESCOC(=O)NCCOC(c1cccc(Cl)c1)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C19H20ClNO6/c1-25-16-7-6-13(18(22)23)11-15(16)17(12-4-3-5-14(20)10-12)27-9-8-21-19(24)26-2/h3-7,10-11,17H,8-9H2,1-2H3,(H,21,24)(H,22,23)
InChIKeySPSCHQQQYWAADF-UHFFFAOYSA-N
XLogP3.51
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid
CID 59378371
5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid
CID 58330079
methyl N-[2-(3-chlorophenoxy)ethyl]carbamate
CID 14496172
methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 59378394
methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 75068159
methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 68857402
3-chloro-5-[[1-(3-chlorophenyl)-2-(methoxycarbonylamino)ethoxy]methyl]benzoic acid
CID 68604708
methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 68725601
methyl N-[2-[3-(3-chlorophenyl)-3-(propan-2-ylamino)propoxy]ethyl]carbamate
CID 69175520
lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate
CID 68724058
3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid
CID 167861012
2-[(2-chlorophenyl)-(3-chlorophenyl)methoxy]-N,N-dimethylethanamine;oxalic acid
CID 3079814

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid (CID 56833240) is 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid is COC(=O)NCCOC(c1cccc(Cl)c1)c1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid?
The InChIKey is SPSCHQQQYWAADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6/c1-25-16-7-6-13(18(22)23)11-15(16)17(12-4-3-5-14(20)10-12)27-9-8-21-19(24)26-2/h3-7,10-11,17H,8-9H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid?
3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid has a molecular weight of 393.82 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-4-methoxybenzoic acid is sourced from PubChem (CID 56833240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).