5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid

C19H21ClN2O6 — CID 162752140

IUPAC5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid
SMILESCNc1cc(Cl)c(CCOc2cc(NC)c(C(=O)O)cc2OC)cc1C(=O)O
InChIInChI=1S/C19H21ClN2O6/c1-21-14-8-13(20)10(6-11(14)18(23)24)4-5-28-17-9-15(22-2)12(19(25)26)7-16(17)27-3/h6-9,21-22H,4-5H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPYOILLCYQNCKRB-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.45
Rot. Bonds9

About 5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid

5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid (PubChem CID 162752140) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is 5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid.

Molecular Properties

Compound Name5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid
PubChem CID162752140
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Name5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid
SMILESCNc1cc(Cl)c(CCOc2cc(NC)c(C(=O)O)cc2OC)cc1C(=O)O
InChIInChI=1S/C19H21ClN2O6/c1-21-14-8-13(20)10(6-11(14)18(23)24)4-5-28-17-9-15(22-2)12(19(25)26)7-16(17)27-3/h6-9,21-22H,4-5H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPYOILLCYQNCKRB-UHFFFAOYSA-N
XLogP3.45
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013244
2-chloro-5-methoxy-4-propoxybenzoic acid
CID 66528858
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 39829304
2-(carbamoylamino)-5-methoxy-4-(4-methylpentoxy)benzoic acid
CID 167221886
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580568
ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
CID 142222360
2-hydrazinyl-4,5-dimethoxybenzoic acid;hydrochloride
CID 170985236
5-chloro-4-methoxy-2-(methylamino)benzamide
CID 170992570
4,5-bis(2-methoxyethoxy)-2-(methylamino)benzenecarboximidoyl chloride
CID 88938441
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580523
4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid
CID 170331974
2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 47088946

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid?
The IUPAC name of 5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid (CID 162752140) is 5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid.
What is the SMILES notation for 5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid?
The canonical SMILES for 5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid is CNc1cc(Cl)c(CCOc2cc(NC)c(C(=O)O)cc2OC)cc1C(=O)O.
What is the InChIKey of 5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid?
The InChIKey is PYOILLCYQNCKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-21-14-8-13(20)10(6-11(14)18(23)24)4-5-28-17-9-15(22-2)12(19(25)26)7-16(17)27-3/h6-9,21-22H,4-5H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid?
5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid has a molecular weight of 408.84 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid is sourced from PubChem (CID 162752140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).