4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid

C29H33ClFNO5 — CID 67074838

IUPAC4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccccc2C(C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C29H33ClFNO5/c1-18(22-7-5-6-8-23(22)20-10-11-24(28(34)35)27(14-20)36-4)37-17-21(33)16-32-29(2,3)15-19-9-12-25(30)26(31)13-19/h5-14,18,21,32-33H,15-17H2,1-4H3,(H,34,35)/t18?,21-/m1/s1
InChIKeyPYAPGLXLHUKQDC-BDPMCISCSA-N
MW530.04 g/mol
LogP5.90
Rot. Bonds12

About 4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid

4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid (PubChem CID 67074838) has the molecular formula C29H33ClFNO5 and a molecular weight of 530.04 g/mol. Its IUPAC name is 4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid
PubChem CID67074838
Molecular FormulaC29H33ClFNO5
Molecular Weight530.04 g/mol
Exact Mass529.20
IUPAC Name4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccccc2C(C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C29H33ClFNO5/c1-18(22-7-5-6-8-23(22)20-10-11-24(28(34)35)27(14-20)36-4)37-17-21(33)16-32-29(2,3)15-19-9-12-25(30)26(31)13-19/h5-14,18,21,32-33H,15-17H2,1-4H3,(H,34,35)/t18?,21-/m1/s1
InChIKeyPYAPGLXLHUKQDC-BDPMCISCSA-N
XLogP5.90
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.04
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid (CID 67074838) is 4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid is COc1cc(-c2ccccc2C(C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.
What is the InChIKey of 4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid?
The InChIKey is PYAPGLXLHUKQDC-BDPMCISCSA-N. The full InChI is InChI=1S/C29H33ClFNO5/c1-18(22-7-5-6-8-23(22)20-10-11-24(28(34)35)27(14-20)36-4)37-17-21(33)16-32-29(2,3)15-19-9-12-25(30)26(31)13-19/h5-14,18,21,32-33H,15-17H2,1-4H3,(H,34,35)/t18?,21-/m1/s1.
What are the key properties of 4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid?
4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid has a molecular weight of 530.04 g/mol, XLogP of 5.90, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 67074838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).