CID 66877598

C22H18ClN3NaO5 — CID 66877598

IUPAC—
SMILESO=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccncc2)c1.[Na]
InChIInChI=1S/C22H18ClN3O5.Na/c23-16-4-5-19(18(11-16)22(29)30)26-21(28)13-31-12-20(27)25-17-3-1-2-15(10-17)14-6-8-24-9-7-14;/h1-11H,12-13H2,(H,25,27)(H,26,28)(H,29,30);
InChIKeyHSMYKYFYYFTZTD-UHFFFAOYSA-N
MW462.85 g/mol
LogP3.31
Rot. Bonds8

About CID 66877598

CID 66877598 (PubChem CID 66877598) has the molecular formula C22H18ClN3NaO5 and a molecular weight of 462.85 g/mol.

Molecular Properties

Compound NameCID 66877598
PubChem CID66877598
Molecular FormulaC22H18ClN3NaO5
Molecular Weight462.85 g/mol
Exact Mass462.08
IUPAC Name—
SMILESO=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccncc2)c1.[Na]
InChIInChI=1S/C22H18ClN3O5.Na/c23-16-4-5-19(18(11-16)22(29)30)26-21(28)13-31-12-20(27)25-17-3-1-2-15(10-17)14-6-8-24-9-7-14;/h1-11H,12-13H2,(H,25,27)(H,26,28)(H,29,30);
InChIKeyHSMYKYFYYFTZTD-UHFFFAOYSA-N
XLogP3.31
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.85
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
CID 66877480
5-chloro-2-[[2-(3-phenylphenoxy)acetyl]amino]benzoic acid
CID 66680457
methyl 5-chloro-2-[[2-[2-[3-(furan-2-yl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
CID 66877597
methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate
CID 66877661
2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 51039954
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
2-[2-(4-chloroanilino)-2-oxoethoxy]-N-phenylacetamide
CID 35270563
5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707257
2-[[2-(4-bromophenoxy)acetyl]amino]-5-chlorobenzoic acid
CID 1026108
5-chloro-2-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
CID 79140170
5-chloro-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoic acid
CID 2233863
N-(3-pyridin-4-ylphenyl)pyridine-4-carboxamide
CID 166320523

Frequently Asked Questions

What is the IUPAC name of CID 66877598?
The IUPAC name of CID 66877598 (CID 66877598) is not available.
What is the SMILES notation for CID 66877598?
The canonical SMILES for CID 66877598 is O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccncc2)c1.[Na].
What is the InChIKey of CID 66877598?
The InChIKey is HSMYKYFYYFTZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5.Na/c23-16-4-5-19(18(11-16)22(29)30)26-21(28)13-31-12-20(27)25-17-3-1-2-15(10-17)14-6-8-24-9-7-14;/h1-11H,12-13H2,(H,25,27)(H,26,28)(H,29,30);.
What are the key properties of CID 66877598?
CID 66877598 has a molecular weight of 462.85 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66877598 is sourced from PubChem (CID 66877598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).