(E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine

C34H44FNO3 — CID 134240031

IUPAC(E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine
SMILESC/C=C(\C=C(\N)C(C#CCC)OCc1c(C)cc(Oc2cccc(OCC3CC3)c2)cc1F)C(C)[C@H](C)CC
InChIInChI=1S/C34H44FNO3/c1-7-10-14-34(33(36)18-27(9-3)25(6)23(4)8-2)38-22-31-24(5)17-30(20-32(31)35)39-29-13-11-12-28(19-29)37-21-26-15-16-26/h9,11-13,17-20,23,25-26,34H,7-8,15-16,21-22,36H2,1-6H3/b27-9+,33-18+/t23-,25?,34?/m1/s1
InChIKeyJQVGYTSGMBWQMC-REVBCMQFSA-N
MW533.73 g/mol
LogP8.48
Rot. Bonds13

About (E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine

(E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine (PubChem CID 134240031) has the molecular formula C34H44FNO3 and a molecular weight of 533.73 g/mol. Its IUPAC name is (E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine.

Molecular Properties

Compound Name(E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine
PubChem CID134240031
Molecular FormulaC34H44FNO3
Molecular Weight533.73 g/mol
Exact Mass533.33
IUPAC Name(E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine
SMILESC/C=C(\C=C(\N)C(C#CCC)OCc1c(C)cc(Oc2cccc(OCC3CC3)c2)cc1F)C(C)[C@H](C)CC
InChIInChI=1S/C34H44FNO3/c1-7-10-14-34(33(36)18-27(9-3)25(6)23(4)8-2)38-22-31-24(5)17-30(20-32(31)35)39-29-13-11-12-28(19-29)37-21-26-15-16-26/h9,11-13,17-20,23,25-26,34H,7-8,15-16,21-22,36H2,1-6H3/b27-9+,33-18+/t23-,25?,34?/m1/s1
InChIKeyJQVGYTSGMBWQMC-REVBCMQFSA-N
XLogP8.48
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.73
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine?
The IUPAC name of (E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine (CID 134240031) is (E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine.
What is the SMILES notation for (E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine?
The canonical SMILES for (E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine is C/C=C(\C=C(\N)C(C#CCC)OCc1c(C)cc(Oc2cccc(OCC3CC3)c2)cc1F)C(C)[C@H](C)CC.
What is the InChIKey of (E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine?
The InChIKey is JQVGYTSGMBWQMC-REVBCMQFSA-N. The full InChI is InChI=1S/C34H44FNO3/c1-7-10-14-34(33(36)18-27(9-3)25(6)23(4)8-2)38-22-31-24(5)17-30(20-32(31)35)39-29-13-11-12-28(19-29)37-21-26-15-16-26/h9,11-13,17-20,23,25-26,34H,7-8,15-16,21-22,36H2,1-6H3/b27-9+,33-18+/t23-,25?,34?/m1/s1.
What are the key properties of (E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine?
(E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine has a molecular weight of 533.73 g/mol, XLogP of 8.48, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8Z,10R)-5-[[4-[3-(cyclopropylmethoxy)phenoxy]-2-fluoro-6-methylphenyl]methoxy]-8-ethylidene-9,10-dimethyldodec-6-en-3-yn-6-amine is sourced from PubChem (CID 134240031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).