(2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol

C22H27ClO4 — CID 71110839

IUPAC(2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol
SMILESCOc1ccc(Cc2cc([C@@H](C)O[C@@H](C)CO)c3c(c2Cl)OCCC3)cc1
InChIInChI=1S/C22H27ClO4/c1-14(13-24)27-15(2)20-12-17(11-16-6-8-18(25-3)9-7-16)21(23)22-19(20)5-4-10-26-22/h6-9,12,14-15,24H,4-5,10-11,13H2,1-3H3/t14-,15+/m0/s1
InChIKeyFSFAADFIGWZWKK-LSDHHAIUSA-N
MW390.91 g/mol
LogP4.72
Rot. Bonds7

About (2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol

(2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol (PubChem CID 71110839) has the molecular formula C22H27ClO4 and a molecular weight of 390.91 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol
PubChem CID71110839
Molecular FormulaC22H27ClO4
Molecular Weight390.91 g/mol
Exact Mass390.16
IUPAC Name(2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol
SMILESCOc1ccc(Cc2cc([C@@H](C)O[C@@H](C)CO)c3c(c2Cl)OCCC3)cc1
InChIInChI=1S/C22H27ClO4/c1-14(13-24)27-15(2)20-12-17(11-16-6-8-18(25-3)9-7-16)21(23)22-19(20)5-4-10-26-22/h6-9,12,14-15,24H,4-5,10-11,13H2,1-3H3/t14-,15+/m0/s1
InChIKeyFSFAADFIGWZWKK-LSDHHAIUSA-N
XLogP4.72
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol
CID 137410117
2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propan-1-ol
CID 117454568
2-[7-chloro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002969
(3aS,5S,6R,6aS)-5-[[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 138556506
(3aS,5S,6R,6aS)-5-[(S)-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 138556512
7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran
CID 90089106
4-methoxy-1-[(4-methoxyphenyl)methyl]-2-methylbenzene
CID 15654338
2-[4-[(4-methoxyphenyl)methyl]-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-6-methyloxan-4-ol
CID 155031679
(2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one
CID 163964942
2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
CID 137410194
8-chloro-7-[(4-methoxyphenyl)methoxy]-2,3-dihydrochromen-4-one
CID 135373685
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(4-methoxyphenyl)ethanol
CID 104543138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol?
The IUPAC name of (2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol (CID 71110839) is (2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol.
What is the SMILES notation for (2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol?
The canonical SMILES for (2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol is COc1ccc(Cc2cc([C@@H](C)O[C@@H](C)CO)c3c(c2Cl)OCCC3)cc1.
What is the InChIKey of (2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol?
The InChIKey is FSFAADFIGWZWKK-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H27ClO4/c1-14(13-24)27-15(2)20-12-17(11-16-6-8-18(25-3)9-7-16)21(23)22-19(20)5-4-10-26-22/h6-9,12,14-15,24H,4-5,10-11,13H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol?
(2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol has a molecular weight of 390.91 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-[8-chloro-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-5-yl]ethoxy]propan-1-ol is sourced from PubChem (CID 71110839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).