6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine

C24H34ClNO5 — CID 143959155

IUPAC6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine
SMILESCC.CCCN.O=C(O)C1CC(O)CC(c2ccc(Cl)c(Cc3ccc(O)cc3)c2)O1
InChIInChI=1S/C19H19ClO5.C3H9N.C2H6/c20-16-6-3-12(17-9-15(22)10-18(25-17)19(23)24)8-13(16)7-11-1-4-14(21)5-2-11;1-2-3-4;1-2/h1-6,8,15,17-18,21-22H,7,9-10H2,(H,23,24);2-4H2,1H3;1-2H3
InChIKeyYIBVWDJVSSFBLP-UHFFFAOYSA-N
MW451.99 g/mol
LogP4.68
Rot. Bonds5

About 6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine

6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine (PubChem CID 143959155) has the molecular formula C24H34ClNO5 and a molecular weight of 451.99 g/mol. Its IUPAC name is 6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine.

Molecular Properties

Compound Name6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine
PubChem CID143959155
Molecular FormulaC24H34ClNO5
Molecular Weight451.99 g/mol
Exact Mass451.21
IUPAC Name6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine
SMILESCC.CCCN.O=C(O)C1CC(O)CC(c2ccc(Cl)c(Cc3ccc(O)cc3)c2)O1
InChIInChI=1S/C19H19ClO5.C3H9N.C2H6/c20-16-6-3-12(17-9-15(22)10-18(25-17)19(23)24)8-13(16)7-11-1-4-14(21)5-2-11;1-2-3-4;1-2/h1-6,8,15,17-18,21-22H,7,9-10H2,(H,23,24);2-4H2,1H3;1-2H3
InChIKeyYIBVWDJVSSFBLP-UHFFFAOYSA-N
XLogP4.68
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.99
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726294
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
CID 143928485
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 146686588
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
(4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene
CID 143898482
(2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 143959136
(2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 143959181
4-[(2,5-dichlorophenyl)methyl]phenol
CID 21272497

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine?
The IUPAC name of 6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine (CID 143959155) is 6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine.
What is the SMILES notation for 6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine?
The canonical SMILES for 6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine is CC.CCCN.O=C(O)C1CC(O)CC(c2ccc(Cl)c(Cc3ccc(O)cc3)c2)O1.
What is the InChIKey of 6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine?
The InChIKey is YIBVWDJVSSFBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO5.C3H9N.C2H6/c20-16-6-3-12(17-9-15(22)10-18(25-17)19(23)24)8-13(16)7-11-1-4-14(21)5-2-11;1-2-3-4;1-2/h1-6,8,15,17-18,21-22H,7,9-10H2,(H,23,24);2-4H2,1H3;1-2H3.
What are the key properties of 6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine?
6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine has a molecular weight of 451.99 g/mol, XLogP of 4.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine is sourced from PubChem (CID 143959155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).