2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide

C24H28ClN3O3 — CID 156814477

IUPAC2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide
SMILESC/C=C(CC)\C(=C/C)Oc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(C(N)=O)c1
InChIInChI=1S/C24H28ClN3O3/c1-4-16(5-2)22(6-3)30-17-9-10-21(19(14-17)23(26)29)28-13-11-18(15-28)31-24-20(25)8-7-12-27-24/h4,6-10,12,14,18H,5,11,13,15H2,1-3H3,(H2,26,29)/b16-4-,22-6+/t18-/m0/s1
InChIKeyMMZRGRYBCCPNER-LDCJECRGSA-N
MW441.96 g/mol
LogP5.13
Rot. Bonds8

About 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide

2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide (PubChem CID 156814477) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide.

Molecular Properties

Compound Name2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide
PubChem CID156814477
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide
SMILESC/C=C(CC)\C(=C/C)Oc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(C(N)=O)c1
InChIInChI=1S/C24H28ClN3O3/c1-4-16(5-2)22(6-3)30-17-9-10-21(19(14-17)23(26)29)28-13-11-18(15-28)31-24-20(25)8-7-12-27-24/h4,6-10,12,14,18H,5,11,13,15H2,1-3H3,(H2,26,29)/b16-4-,22-6+/t18-/m0/s1
InChIKeyMMZRGRYBCCPNER-LDCJECRGSA-N
XLogP5.13
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide?
The IUPAC name of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide (CID 156814477) is 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide.
What is the SMILES notation for 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide?
The canonical SMILES for 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide is C/C=C(CC)\C(=C/C)Oc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(C(N)=O)c1.
What is the InChIKey of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide?
The InChIKey is MMZRGRYBCCPNER-LDCJECRGSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-4-16(5-2)22(6-3)30-17-9-10-21(19(14-17)23(26)29)28-13-11-18(15-28)31-24-20(25)8-7-12-27-24/h4,6-10,12,14,18H,5,11,13,15H2,1-3H3,(H2,26,29)/b16-4-,22-6+/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide?
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide has a molecular weight of 441.96 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide is sourced from PubChem (CID 156814477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).