2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine

C24H27ClFNO3 — CID 90206314

IUPAC2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine
SMILESC=C(F)/C(C)=C(Cc1ccc(OCOC)c(Cl)n1)\C(C)=C/COCc1ccccc1
InChIInChI=1S/C24H27ClFNO3/c1-17(12-13-29-15-20-8-6-5-7-9-20)22(18(2)19(3)26)14-21-10-11-23(24(25)27-21)30-16-28-4/h5-12H,3,13-16H2,1-2,4H3/b17-12-,22-18-
InChIKeyZGTMXVUVDNMKBX-RAHLPMSYSA-N
MW431.94 g/mol
LogP6.22
Rot. Bonds11

About 2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine

2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine (PubChem CID 90206314) has the molecular formula C24H27ClFNO3 and a molecular weight of 431.94 g/mol. Its IUPAC name is 2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine.

Molecular Properties

Compound Name2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine
PubChem CID90206314
Molecular FormulaC24H27ClFNO3
Molecular Weight431.94 g/mol
Exact Mass431.17
IUPAC Name2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine
SMILESC=C(F)/C(C)=C(Cc1ccc(OCOC)c(Cl)n1)\C(C)=C/COCc1ccccc1
InChIInChI=1S/C24H27ClFNO3/c1-17(12-13-29-15-20-8-6-5-7-9-20)22(18(2)19(3)26)14-21-10-11-23(24(25)27-21)30-16-28-4/h5-12H,3,13-16H2,1-2,4H3/b17-12-,22-18-
InChIKeyZGTMXVUVDNMKBX-RAHLPMSYSA-N
XLogP6.22
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine?
The IUPAC name of 2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine (CID 90206314) is 2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine.
What is the SMILES notation for 2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine?
The canonical SMILES for 2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine is C=C(F)/C(C)=C(Cc1ccc(OCOC)c(Cl)n1)\C(C)=C/COCc1ccccc1.
What is the InChIKey of 2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine?
The InChIKey is ZGTMXVUVDNMKBX-RAHLPMSYSA-N. The full InChI is InChI=1S/C24H27ClFNO3/c1-17(12-13-29-15-20-8-6-5-7-9-20)22(18(2)19(3)26)14-21-10-11-23(24(25)27-21)30-16-28-4/h5-12H,3,13-16H2,1-2,4H3/b17-12-,22-18-.
What are the key properties of 2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine?
2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine has a molecular weight of 431.94 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2Z)-4-fluoro-3-methyl-2-[(Z)-4-phenylmethoxybut-2-en-2-yl]penta-2,4-dienyl]-3-(methoxymethoxy)pyridine is sourced from PubChem (CID 90206314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).