methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate

C28H26ClNO4 — CID 68854399

IUPACmethyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate
SMILESCOC(=O)c1cccc(CCCO)c1-c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.O
InChIInChI=1S/C28H24ClNO3.H2O/c1-33-28(32)25-9-3-6-21(8-4-16-31)27(25)22-7-2-5-19(17-22)10-14-24-15-12-20-11-13-23(29)18-26(20)30-24;/h2-3,5-7,9-15,17-18,31H,4,8,16H2,1H3;1H2
InChIKeyBDBWROLBDGDLCP-UHFFFAOYSA-N
MW475.97 g/mol
LogP5.61
Rot. Bonds7

About methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate

methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate (PubChem CID 68854399) has the molecular formula C28H26ClNO4 and a molecular weight of 475.97 g/mol. Its IUPAC name is methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate
PubChem CID68854399
Molecular FormulaC28H26ClNO4
Molecular Weight475.97 g/mol
Exact Mass475.16
IUPAC Namemethyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate
SMILESCOC(=O)c1cccc(CCCO)c1-c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.O
InChIInChI=1S/C28H24ClNO3.H2O/c1-33-28(32)25-9-3-6-21(8-4-16-31)27(25)22-7-2-5-19(17-22)10-14-24-15-12-20-11-13-23(29)18-26(20)30-24;/h2-3,5-7,9-15,17-18,31H,4,8,16H2,1H3;1H2
InChIKeyBDBWROLBDGDLCP-UHFFFAOYSA-N
XLogP5.61
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate with MolForge

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Related Compounds

ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
CID 143462008
ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
CID 143462009
methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate
CID 123293527
methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
CID 67270844
methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate
CID 86631018
methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
CID 67602047
2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-(2-methoxycarbonylphenyl)-1-sulfanylbutyl]cyclopropyl]acetic acid
CID 91003715
methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
CID 67744067
methyl 2-[(3R)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
CID 71312970
methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
CID 124506509
methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate
CID 89272727
2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 73005737

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate?
The IUPAC name of methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate (CID 68854399) is methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate.
What is the SMILES notation for methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate?
The canonical SMILES for methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate is COC(=O)c1cccc(CCCO)c1-c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.O.
What is the InChIKey of methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate?
The InChIKey is BDBWROLBDGDLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO3.H2O/c1-33-28(32)25-9-3-6-21(8-4-16-31)27(25)22-7-2-5-19(17-22)10-14-24-15-12-20-11-13-23(29)18-26(20)30-24;/h2-3,5-7,9-15,17-18,31H,4,8,16H2,1H3;1H2.
What are the key properties of methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate?
methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate has a molecular weight of 475.97 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate is sourced from PubChem (CID 68854399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).