2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid

C23H27Cl2N3O5 — CID 68757069

IUPAC2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)N3CCN(C)CC3)cc2Cl)ccc1O
InChIInChI=1S/C23H27Cl2N3O5/c1-14(2)17-12-16(4-5-20(17)29)33-22-18(24)10-15(11-19(22)25)28(13-21(30)31)23(32)27-8-6-26(3)7-9-27/h4-5,10-12,14,29H,6-9,13H2,1-3H3,(H,30,31)
InChIKeyALTRBOZYMKQMDU-UHFFFAOYSA-N
MW496.39 g/mol
LogP4.87
Rot. Bonds6

About 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid

2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid (PubChem CID 68757069) has the molecular formula C23H27Cl2N3O5 and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid
PubChem CID68757069
Molecular FormulaC23H27Cl2N3O5
Molecular Weight496.39 g/mol
Exact Mass495.13
IUPAC Name2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)N3CCN(C)CC3)cc2Cl)ccc1O
InChIInChI=1S/C23H27Cl2N3O5/c1-14(2)17-12-16(4-5-20(17)29)33-22-18(24)10-15(11-19(22)25)28(13-21(30)31)23(32)27-8-6-26(3)7-9-27/h4-5,10-12,14,29H,6-9,13H2,1-3H3,(H,30,31)
InChIKeyALTRBOZYMKQMDU-UHFFFAOYSA-N
XLogP4.87
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid (CID 68757069) is 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid is CC(C)c1cc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)N3CCN(C)CC3)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid?
The InChIKey is ALTRBOZYMKQMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O5/c1-14(2)17-12-16(4-5-20(17)29)33-22-18(24)10-15(11-19(22)25)28(13-21(30)31)23(32)27-8-6-26(3)7-9-27/h4-5,10-12,14,29H,6-9,13H2,1-3H3,(H,30,31).
What are the key properties of 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid?
2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid has a molecular weight of 496.39 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid is sourced from PubChem (CID 68757069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).