4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid

C28H30ClNO4 — CID 24949728

IUPAC4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O
InChIInChI=1S/C28H30ClNO4/c1-17(2)34-27-15-21(8-12-25(27)28(32)33)20-4-3-18-7-11-24(14-22(18)13-20)30-16-26(31)19-5-9-23(29)10-6-19/h3-6,8-10,12-13,15,17,24,26,30-31H,7,11,14,16H2,1-2H3,(H,32,33)/t24-,26-/m0/s1
InChIKeyGIANIUAUTNMTHQ-AHWVRZQESA-N
MW480.00 g/mol
LogP5.67
Rot. Bonds8

About 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid

4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid (PubChem CID 24949728) has the molecular formula C28H30ClNO4 and a molecular weight of 480.00 g/mol. Its IUPAC name is 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid
PubChem CID24949728
Molecular FormulaC28H30ClNO4
Molecular Weight480.00 g/mol
Exact Mass479.19
IUPAC Name4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O
InChIInChI=1S/C28H30ClNO4/c1-17(2)34-27-15-21(8-12-25(27)28(32)33)20-4-3-18-7-11-24(14-22(18)13-20)30-16-26(31)19-5-9-23(29)10-6-19/h3-6,8-10,12-13,15,17,24,26,30-31H,7,11,14,16H2,1-2H3,(H,32,33)/t24-,26-/m0/s1
InChIKeyGIANIUAUTNMTHQ-AHWVRZQESA-N
XLogP5.67
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.00
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid (CID 24949728) is 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid is CC(C)Oc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O.
What is the InChIKey of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid?
The InChIKey is GIANIUAUTNMTHQ-AHWVRZQESA-N. The full InChI is InChI=1S/C28H30ClNO4/c1-17(2)34-27-15-21(8-12-25(27)28(32)33)20-4-3-18-7-11-24(14-22(18)13-20)30-16-26(31)19-5-9-23(29)10-6-19/h3-6,8-10,12-13,15,17,24,26,30-31H,7,11,14,16H2,1-2H3,(H,32,33)/t24-,26-/m0/s1.
What are the key properties of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid?
4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid has a molecular weight of 480.00 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 24949728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).