4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid

C35H39NO4 — CID 67075169

IUPAC4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2cccc(COC[C@H](O)CNC(C)(C)Cc3ccc4ccccc4c3)c2C2CC2)ccc1C(=O)O
InChIInChI=1S/C35H39NO4/c1-23-17-28(15-16-31(23)34(38)39)32-10-6-9-29(33(32)26-13-14-26)21-40-22-30(37)20-36-35(2,3)19-24-11-12-25-7-4-5-8-27(25)18-24/h4-12,15-18,26,30,36-37H,13-14,19-22H2,1-3H3,(H,38,39)/t30-/m1/s1
InChIKeyMFMNAMOXWWJKCH-SSEXGKCCSA-N
MW537.70 g/mol
LogP6.88
Rot. Bonds12

About 4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid

4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid (PubChem CID 67075169) has the molecular formula C35H39NO4 and a molecular weight of 537.70 g/mol. Its IUPAC name is 4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid
PubChem CID67075169
Molecular FormulaC35H39NO4
Molecular Weight537.70 g/mol
Exact Mass537.29
IUPAC Name4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2cccc(COC[C@H](O)CNC(C)(C)Cc3ccc4ccccc4c3)c2C2CC2)ccc1C(=O)O
InChIInChI=1S/C35H39NO4/c1-23-17-28(15-16-31(23)34(38)39)32-10-6-9-29(33(32)26-13-14-26)21-40-22-30(37)20-36-35(2,3)19-24-11-12-25-7-4-5-8-27(25)18-24/h4-12,15-18,26,30,36-37H,13-14,19-22H2,1-3H3,(H,38,39)/t30-/m1/s1
InChIKeyMFMNAMOXWWJKCH-SSEXGKCCSA-N
XLogP6.88
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid (CID 67075169) is 4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid is Cc1cc(-c2cccc(COC[C@H](O)CNC(C)(C)Cc3ccc4ccccc4c3)c2C2CC2)ccc1C(=O)O.
What is the InChIKey of 4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid?
The InChIKey is MFMNAMOXWWJKCH-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H39NO4/c1-23-17-28(15-16-31(23)34(38)39)32-10-6-9-29(33(32)26-13-14-26)21-40-22-30(37)20-36-35(2,3)19-24-11-12-25-7-4-5-8-27(25)18-24/h4-12,15-18,26,30,36-37H,13-14,19-22H2,1-3H3,(H,38,39)/t30-/m1/s1.
What are the key properties of 4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid?
4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid has a molecular weight of 537.70 g/mol, XLogP of 6.88, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 67075169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).