ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate

C37H54FN3O3 — CID 90716521

IUPACethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate
SMILESCCCCN(CCC(C)CCC(=O)OCC)c1ccc(/N=C(\C)C(C)=C(OC(=C(C)CC)c2ccccc2)C(C)(C)F)cn1
InChIInChI=1S/C37H54FN3O3/c1-10-13-24-41(25-23-27(4)19-22-34(42)43-12-3)33-21-20-32(26-39-33)40-30(7)29(6)36(37(8,9)38)44-35(28(5)11-2)31-17-15-14-16-18-31/h14-18,20-21,26-27H,10-13,19,22-25H2,1-9H3/b35-28?,36-29?,40-30+
InChIKeyKSGZKRQZECLMFJ-JVDCTLFUSA-N
MW607.86 g/mol
LogP10.03
Rot. Bonds18

About ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate

ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate (PubChem CID 90716521) has the molecular formula C37H54FN3O3 and a molecular weight of 607.86 g/mol. Its IUPAC name is ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate.

Molecular Properties

Compound Nameethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate
PubChem CID90716521
Molecular FormulaC37H54FN3O3
Molecular Weight607.86 g/mol
Exact Mass607.41
IUPAC Nameethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate
SMILESCCCCN(CCC(C)CCC(=O)OCC)c1ccc(/N=C(\C)C(C)=C(OC(=C(C)CC)c2ccccc2)C(C)(C)F)cn1
InChIInChI=1S/C37H54FN3O3/c1-10-13-24-41(25-23-27(4)19-22-34(42)43-12-3)33-21-20-32(26-39-33)40-30(7)29(6)36(37(8,9)38)44-35(28(5)11-2)31-17-15-14-16-18-31/h14-18,20-21,26-27H,10-13,19,22-25H2,1-9H3/b35-28?,36-29?,40-30+
InChIKeyKSGZKRQZECLMFJ-JVDCTLFUSA-N
XLogP10.03
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.86
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate?
The IUPAC name of ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate (CID 90716521) is ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate.
What is the SMILES notation for ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate?
The canonical SMILES for ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate is CCCCN(CCC(C)CCC(=O)OCC)c1ccc(/N=C(\C)C(C)=C(OC(=C(C)CC)c2ccccc2)C(C)(C)F)cn1.
What is the InChIKey of ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate?
The InChIKey is KSGZKRQZECLMFJ-JVDCTLFUSA-N. The full InChI is InChI=1S/C37H54FN3O3/c1-10-13-24-41(25-23-27(4)19-22-34(42)43-12-3)33-21-20-32(26-39-33)40-30(7)29(6)36(37(8,9)38)44-35(28(5)11-2)31-17-15-14-16-18-31/h14-18,20-21,26-27H,10-13,19,22-25H2,1-9H3/b35-28?,36-29?,40-30+.
What are the key properties of ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate?
ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate has a molecular weight of 607.86 g/mol, XLogP of 10.03, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[butyl-[5-[[5-fluoro-3,5-dimethyl-4-(2-methyl-1-phenylbut-1-enoxy)hex-3-en-2-ylidene]amino]-2-pyridinyl]amino]-4-methylhexanoate is sourced from PubChem (CID 90716521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).