(2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one

C45H65N3O7 — CID 118715449

IUPAC(2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCCCCCCCCCc1cn(CCCCC[C@H]2CC=CC(=O)O2)nn1
InChIInChI=1S/C45H65N3O7/c1-50-40-29-28-36(26-27-37-33-42(51-2)45(53-4)43(34-37)52-3)32-41(40)54-31-20-15-13-11-9-7-5-6-8-10-12-14-17-22-38-35-48(47-46-38)30-19-16-18-23-39-24-21-25-44(49)55-39/h21,25-29,32-35,39H,5-20,22-24,30-31H2,1-4H3/b27-26-/t39-/m0/s1
InChIKeyMQOIZUUKNCPYCL-AOQVZJCMSA-N
MW760.03 g/mol
LogP10.61
Rot. Bonds29

About (2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one

(2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one (PubChem CID 118715449) has the molecular formula C45H65N3O7 and a molecular weight of 760.03 g/mol. Its IUPAC name is (2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
PubChem CID118715449
Molecular FormulaC45H65N3O7
Molecular Weight760.03 g/mol
Exact Mass759.48
IUPAC Name(2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCCCCCCCCCc1cn(CCCCC[C@H]2CC=CC(=O)O2)nn1
InChIInChI=1S/C45H65N3O7/c1-50-40-29-28-36(26-27-37-33-42(51-2)45(53-4)43(34-37)52-3)32-41(40)54-31-20-15-13-11-9-7-5-6-8-10-12-14-17-22-38-35-48(47-46-38)30-19-16-18-23-39-24-21-25-44(49)55-39/h21,25-29,32-35,39H,5-20,22-24,30-31H2,1-4H3/b27-26-/t39-/m0/s1
InChIKeyMQOIZUUKNCPYCL-AOQVZJCMSA-N
XLogP10.61
TPSA103.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.03
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one (CID 118715449) is (2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCCCCCCCCCc1cn(CCCCC[C@H]2CC=CC(=O)O2)nn1.
What is the InChIKey of (2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?
The InChIKey is MQOIZUUKNCPYCL-AOQVZJCMSA-N. The full InChI is InChI=1S/C45H65N3O7/c1-50-40-29-28-36(26-27-37-33-42(51-2)45(53-4)43(34-37)52-3)32-41(40)54-31-20-15-13-11-9-7-5-6-8-10-12-14-17-22-38-35-48(47-46-38)30-19-16-18-23-39-24-21-25-44(49)55-39/h21,25-29,32-35,39H,5-20,22-24,30-31H2,1-4H3/b27-26-/t39-/m0/s1.
What are the key properties of (2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?
(2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one has a molecular weight of 760.03 g/mol, XLogP of 10.61, 29 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 118715449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).