1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol

C35H34Cl4O6 — CID 71488819

IUPAC1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol
SMILESCOc1cc([C@@H]2CC[C@H](c3ccc(OCC(O)c4ccc(Cl)c(Cl)c4)c(OC)c3)C2)ccc1OCC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H34Cl4O6/c1-42-34-16-22(7-11-32(34)44-18-30(40)24-5-9-26(36)28(38)14-24)20-3-4-21(13-20)23-8-12-33(35(17-23)43-2)45-19-31(41)25-6-10-27(37)29(39)15-25/h5-12,14-17,20-21,30-31,40-41H,3-4,13,18-19H2,1-2H3/t20-,21+,30?,31?
InChIKeyPDMAUGDNYNEWPW-DSYQZIDVSA-N
MW692.46 g/mol
LogP9.59
Rot. Bonds12

About 1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol

1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol (PubChem CID 71488819) has the molecular formula C35H34Cl4O6 and a molecular weight of 692.46 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol
PubChem CID71488819
Molecular FormulaC35H34Cl4O6
Molecular Weight692.46 g/mol
Exact Mass690.11
IUPAC Name1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol
SMILESCOc1cc([C@@H]2CC[C@H](c3ccc(OCC(O)c4ccc(Cl)c(Cl)c4)c(OC)c3)C2)ccc1OCC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H34Cl4O6/c1-42-34-16-22(7-11-32(34)44-18-30(40)24-5-9-26(36)28(38)14-24)20-3-4-21(13-20)23-8-12-33(35(17-23)43-2)45-19-31(41)25-6-10-27(37)29(39)15-25/h5-12,14-17,20-21,30-31,40-41H,3-4,13,18-19H2,1-2H3/t20-,21+,30?,31?
InChIKeyPDMAUGDNYNEWPW-DSYQZIDVSA-N
XLogP9.59
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.46
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol (CID 71488819) is 1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol is COc1cc([C@@H]2CC[C@H](c3ccc(OCC(O)c4ccc(Cl)c(Cl)c4)c(OC)c3)C2)ccc1OCC(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol?
The InChIKey is PDMAUGDNYNEWPW-DSYQZIDVSA-N. The full InChI is InChI=1S/C35H34Cl4O6/c1-42-34-16-22(7-11-32(34)44-18-30(40)24-5-9-26(36)28(38)14-24)20-3-4-21(13-20)23-8-12-33(35(17-23)43-2)45-19-31(41)25-6-10-27(37)29(39)15-25/h5-12,14-17,20-21,30-31,40-41H,3-4,13,18-19H2,1-2H3/t20-,21+,30?,31?.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol?
1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol has a molecular weight of 692.46 g/mol, XLogP of 9.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol is sourced from PubChem (CID 71488819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).