(3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid

C22H24O4 — CID 70954150

IUPAC(3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OC2CCC3=CCC(OC)C=C32)cc1
InChIInChI=1S/C22H24O4/c1-3-4-17(13-22(23)24)15-5-9-18(10-6-15)26-21-12-8-16-7-11-19(25-2)14-20(16)21/h5-7,9-10,14,17,19,21H,8,11-13H2,1-2H3,(H,23,24)/t17-,19?,21?/m0/s1
InChIKeyLVSAYZCNINSLGZ-OCDPCBSRSA-N
MW352.43 g/mol
LogP4.08
Rot. Bonds6

About (3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid (PubChem CID 70954150) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid
PubChem CID70954150
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name(3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OC2CCC3=CCC(OC)C=C32)cc1
InChIInChI=1S/C22H24O4/c1-3-4-17(13-22(23)24)15-5-9-18(10-6-15)26-21-12-8-16-7-11-19(25-2)14-20(16)21/h5-7,9-10,14,17,19,21H,8,11-13H2,1-2H3,(H,23,24)/t17-,19?,21?/m0/s1
InChIKeyLVSAYZCNINSLGZ-OCDPCBSRSA-N
XLogP4.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid (CID 70954150) is (3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OC2CCC3=CCC(OC)C=C32)cc1.
What is the InChIKey of (3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid?
The InChIKey is LVSAYZCNINSLGZ-OCDPCBSRSA-N. The full InChI is InChI=1S/C22H24O4/c1-3-4-17(13-22(23)24)15-5-9-18(10-6-15)26-21-12-8-16-7-11-19(25-2)14-20(16)21/h5-7,9-10,14,17,19,21H,8,11-13H2,1-2H3,(H,23,24)/t17-,19?,21?/m0/s1.
What are the key properties of (3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid has a molecular weight of 352.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 70954150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).