methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate

C29H30ClFN2O7 — CID 18328306

IUPACmethyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
SMILESC#CC(C)Oc1cc(N(Cc2cncc(C(=O)OC)c2)C(=O)C2=C(C(=O)OCCOC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C29H30ClFN2O7/c1-5-18(2)40-26-14-25(24(31)13-23(26)30)33(17-19-12-20(16-32-15-19)28(35)38-4)27(34)21-8-6-7-9-22(21)29(36)39-11-10-37-3/h1,12-16,18H,6-11,17H2,2-4H3
InChIKeySHCSMAWCKQMWEE-UHFFFAOYSA-N
MW573.02 g/mol
LogP4.65
Rot. Bonds11

About methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate

methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate (PubChem CID 18328306) has the molecular formula C29H30ClFN2O7 and a molecular weight of 573.02 g/mol. Its IUPAC name is methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
PubChem CID18328306
Molecular FormulaC29H30ClFN2O7
Molecular Weight573.02 g/mol
Exact Mass572.17
IUPAC Namemethyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
SMILESC#CC(C)Oc1cc(N(Cc2cncc(C(=O)OC)c2)C(=O)C2=C(C(=O)OCCOC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C29H30ClFN2O7/c1-5-18(2)40-26-14-25(24(31)13-23(26)30)33(17-19-12-20(16-32-15-19)28(35)38-4)27(34)21-8-6-7-9-22(21)29(36)39-11-10-37-3/h1,12-16,18H,6-11,17H2,2-4H3
InChIKeySHCSMAWCKQMWEE-UHFFFAOYSA-N
XLogP4.65
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.02
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate (CID 18328306) is methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate is C#CC(C)Oc1cc(N(Cc2cncc(C(=O)OC)c2)C(=O)C2=C(C(=O)OCCOC)CCCC2)c(F)cc1Cl.
What is the InChIKey of methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The InChIKey is SHCSMAWCKQMWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN2O7/c1-5-18(2)40-26-14-25(24(31)13-23(26)30)33(17-19-12-20(16-32-15-19)28(35)38-4)27(34)21-8-6-7-9-22(21)29(36)39-11-10-37-3/h1,12-16,18H,6-11,17H2,2-4H3.
What are the key properties of methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate has a molecular weight of 573.02 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-but-3-yn-2-yloxy-4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]anilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 18328306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).