(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

C28H27NO3 — CID 118196035

IUPAC(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3Cc4ccccc4C3)c2)cc1
InChIInChI=1S/C28H27NO3/c1-2-6-24(16-28(30)31)23-11-13-27(14-12-23)32-20-22-8-5-7-21(15-22)17-29-18-25-9-3-4-10-26(25)19-29/h3-5,7-15,24H,16-20H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyWHQQXEZYEKNEQA-DEOSSOPVSA-N
MW425.53 g/mol
LogP5.36
Rot. Bonds8

About (3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 118196035) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID118196035
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3Cc4ccccc4C3)c2)cc1
InChIInChI=1S/C28H27NO3/c1-2-6-24(16-28(30)31)23-11-13-27(14-12-23)32-20-22-8-5-7-21(15-22)17-29-18-25-9-3-4-10-26(25)19-29/h3-5,7-15,24H,16-20H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyWHQQXEZYEKNEQA-DEOSSOPVSA-N
XLogP5.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[[3-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511103
formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 158780540
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
3-[4-[[3-[(2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511136
(3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118195987
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511148
3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118195960
3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511095
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride
CID 122511139
(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511122

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 118196035) is (3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3Cc4ccccc4C3)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is WHQQXEZYEKNEQA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27NO3/c1-2-6-24(16-28(30)31)23-11-13-27(14-12-23)32-20-22-8-5-7-21(15-22)17-29-18-25-9-3-4-10-26(25)19-29/h3-5,7-15,24H,16-20H2,1H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 425.53 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 118196035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).