(2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C24H18Cl2FN3O5 — CID 56649980

IUPAC(2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2ccccc2c1=O)[C@H](O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C24H18Cl2FN3O5/c25-17-7-6-14(12-18(17)26)35-21-8-5-13(11-19(21)27)22(31)16(24(33)34)9-10-30-23(32)15-3-1-2-4-20(15)28-29-30/h1-8,11-12,16,22,31H,9-10H2,(H,33,34)/t16-,22+/m0/s1
InChIKeyPVKNCSSVLADFIS-KSFYIVLOSA-N
MW518.33 g/mol
LogP4.85
Rot. Bonds8

About (2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

(2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56649980) has the molecular formula C24H18Cl2FN3O5 and a molecular weight of 518.33 g/mol. Its IUPAC name is (2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56649980
Molecular FormulaC24H18Cl2FN3O5
Molecular Weight518.33 g/mol
Exact Mass517.06
IUPAC Name(2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2ccccc2c1=O)[C@H](O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C24H18Cl2FN3O5/c25-17-7-6-14(12-18(17)26)35-21-8-5-13(11-19(21)27)22(31)16(24(33)34)9-10-30-23(32)15-3-1-2-4-20(15)28-29-30/h1-8,11-12,16,22,31H,9-10H2,(H,33,34)/t16-,22+/m0/s1
InChIKeyPVKNCSSVLADFIS-KSFYIVLOSA-N
XLogP4.85
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.33
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56649980) is (2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)[C@@H](CCn1nnc2ccccc2c1=O)[C@H](O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c(F)c1.
What is the InChIKey of (2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is PVKNCSSVLADFIS-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H18Cl2FN3O5/c25-17-7-6-14(12-18(17)26)35-21-8-5-13(11-19(21)27)22(31)16(24(33)34)9-10-30-23(32)15-3-1-2-4-20(15)28-29-30/h1-8,11-12,16,22,31H,9-10H2,(H,33,34)/t16-,22+/m0/s1.
What are the key properties of (2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 518.33 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56649980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).