(E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid

C34H33F2N3O4 — CID 15987199

IUPAC(E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C2CCCCC2)c(-c2ccc3nc(-c4ccc(F)cc4F)ccc3c2)n1CC(=O)N1CCOCC1
InChIInChI=1S/C34H33F2N3O4/c35-25-8-10-27(29(36)19-25)31-12-6-23-18-24(7-11-30(23)37-31)34-28(22-4-2-1-3-5-22)20-26(9-13-33(41)42)39(34)21-32(40)38-14-16-43-17-15-38/h6-13,18-20,22H,1-5,14-17,21H2,(H,41,42)/b13-9+
InChIKeyDQMLQRNAUSZOQP-UKTHLTGXSA-N
MW585.65 g/mol
LogP6.65
Rot. Bonds7

About (E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid

(E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid (PubChem CID 15987199) has the molecular formula C34H33F2N3O4 and a molecular weight of 585.65 g/mol. Its IUPAC name is (E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid
PubChem CID15987199
Molecular FormulaC34H33F2N3O4
Molecular Weight585.65 g/mol
Exact Mass585.24
IUPAC Name(E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C2CCCCC2)c(-c2ccc3nc(-c4ccc(F)cc4F)ccc3c2)n1CC(=O)N1CCOCC1
InChIInChI=1S/C34H33F2N3O4/c35-25-8-10-27(29(36)19-25)31-12-6-23-18-24(7-11-30(23)37-31)34-28(22-4-2-1-3-5-22)20-26(9-13-33(41)42)39(34)21-32(40)38-14-16-43-17-15-38/h6-13,18-20,22H,1-5,14-17,21H2,(H,41,42)/b13-9+
InChIKeyDQMLQRNAUSZOQP-UKTHLTGXSA-N
XLogP6.65
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid (CID 15987199) is (E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C2CCCCC2)c(-c2ccc3nc(-c4ccc(F)cc4F)ccc3c2)n1CC(=O)N1CCOCC1.
What is the InChIKey of (E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is DQMLQRNAUSZOQP-UKTHLTGXSA-N. The full InChI is InChI=1S/C34H33F2N3O4/c35-25-8-10-27(29(36)19-25)31-12-6-23-18-24(7-11-30(23)37-31)34-28(22-4-2-1-3-5-22)20-26(9-13-33(41)42)39(34)21-32(40)38-14-16-43-17-15-38/h6-13,18-20,22H,1-5,14-17,21H2,(H,41,42)/b13-9+.
What are the key properties of (E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 585.65 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-cyclohexyl-5-[2-(2,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 15987199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).