(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C33H31ClN2O11 — CID 25114164

IUPAC(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1ccc(C(=O)/C=C/c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)c(OC)c1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C27H23ClN2O4.C6H8O7/c1-32-25-12-10-21(26(33-2)27(25)34-3)24(31)11-7-17-5-4-6-19(15-17)30-22-13-14-29-23-16-18(28)8-9-20(22)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-16H,1-3H3,(H,29,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b11-7+;
InChIKeySNAFGIWBCISONW-RVDQCCQOSA-N
MW667.07 g/mol
LogP5.31
Rot. Bonds13

About (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid

(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 25114164) has the molecular formula C33H31ClN2O11 and a molecular weight of 667.07 g/mol. Its IUPAC name is (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID25114164
Molecular FormulaC33H31ClN2O11
Molecular Weight667.07 g/mol
Exact Mass666.16
IUPAC Name(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1ccc(C(=O)/C=C/c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)c(OC)c1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C27H23ClN2O4.C6H8O7/c1-32-25-12-10-21(26(33-2)27(25)34-3)24(31)11-7-17-5-4-6-19(15-17)30-22-13-14-29-23-16-18(28)8-9-20(22)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-16H,1-3H3,(H,29,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b11-7+;
InChIKeySNAFGIWBCISONW-RVDQCCQOSA-N
XLogP5.31
TPSA201.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.07
LogP ≤ 55.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 25114164) is (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1ccc(C(=O)/C=C/c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)c(OC)c1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is SNAFGIWBCISONW-RVDQCCQOSA-N. The full InChI is InChI=1S/C27H23ClN2O4.C6H8O7/c1-32-25-12-10-21(26(33-2)27(25)34-3)24(31)11-7-17-5-4-6-19(15-17)30-22-13-14-29-23-16-18(28)8-9-20(22)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-16H,1-3H3,(H,29,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b11-7+;.
What are the key properties of (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 667.07 g/mol, XLogP of 5.31, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 25114164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).