4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid

C24H25ClN2O8S — CID 57177447

IUPAC4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid
SMILESCOc1ccc(Cl)c(Oc2c(OCCO)cc(C(=O)O)cc2N(c2ccc(C(C)C)cn2)S(=O)O)c1
InChIInChI=1S/C24H25ClN2O8S/c1-14(2)15-4-7-22(26-13-15)27(36(31)32)19-10-16(24(29)30)11-21(34-9-8-28)23(19)35-20-12-17(33-3)5-6-18(20)25/h4-7,10-14,28H,8-9H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyHNVVWEIZNJTNBM-UHFFFAOYSA-N
MW536.99 g/mol
LogP5.00
Rot. Bonds11

About 4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid

4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid (PubChem CID 57177447) has the molecular formula C24H25ClN2O8S and a molecular weight of 536.99 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid
PubChem CID57177447
Molecular FormulaC24H25ClN2O8S
Molecular Weight536.99 g/mol
Exact Mass536.10
IUPAC Name4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid
SMILESCOc1ccc(Cl)c(Oc2c(OCCO)cc(C(=O)O)cc2N(c2ccc(C(C)C)cn2)S(=O)O)c1
InChIInChI=1S/C24H25ClN2O8S/c1-14(2)15-4-7-22(26-13-15)27(36(31)32)19-10-16(24(29)30)11-21(34-9-8-28)23(19)35-20-12-17(33-3)5-6-18(20)25/h4-7,10-14,28H,8-9H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyHNVVWEIZNJTNBM-UHFFFAOYSA-N
XLogP5.00
TPSA138.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.99
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid?
The IUPAC name of 4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid (CID 57177447) is 4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid.
What is the SMILES notation for 4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid?
The canonical SMILES for 4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid is COc1ccc(Cl)c(Oc2c(OCCO)cc(C(=O)O)cc2N(c2ccc(C(C)C)cn2)S(=O)O)c1.
What is the InChIKey of 4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid?
The InChIKey is HNVVWEIZNJTNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O8S/c1-14(2)15-4-7-22(26-13-15)27(36(31)32)19-10-16(24(29)30)11-21(34-9-8-28)23(19)35-20-12-17(33-3)5-6-18(20)25/h4-7,10-14,28H,8-9H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid?
4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid has a molecular weight of 536.99 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid is sourced from PubChem (CID 57177447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).