1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene

C25H35ClO3 — CID 155459255

IUPAC1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene
SMILESCCOc1cc(OCCCC(C)(C)c2cc(Cl)cc(OC)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H35ClO3/c1-8-28-22-13-18(24(2,3)4)14-23(17-22)29-11-9-10-25(5,6)19-12-20(26)16-21(15-19)27-7/h12-17H,8-11H2,1-7H3
InChIKeySNSDKPNNRDKWMD-UHFFFAOYSA-N
MW419.01 g/mol
LogP7.18
Rot. Bonds9

About 1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene

1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene (PubChem CID 155459255) has the molecular formula C25H35ClO3 and a molecular weight of 419.01 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene
PubChem CID155459255
Molecular FormulaC25H35ClO3
Molecular Weight419.01 g/mol
Exact Mass418.23
IUPAC Name1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene
SMILESCCOc1cc(OCCCC(C)(C)c2cc(Cl)cc(OC)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H35ClO3/c1-8-28-22-13-18(24(2,3)4)14-23(17-22)29-11-9-10-25(5,6)19-12-20(26)16-21(15-19)27-7/h12-17H,8-11H2,1-7H3
InChIKeySNSDKPNNRDKWMD-UHFFFAOYSA-N
XLogP7.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.01
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene?
The IUPAC name of 1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene (CID 155459255) is 1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene.
What is the SMILES notation for 1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene?
The canonical SMILES for 1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene is CCOc1cc(OCCCC(C)(C)c2cc(Cl)cc(OC)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene?
The InChIKey is SNSDKPNNRDKWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClO3/c1-8-28-22-13-18(24(2,3)4)14-23(17-22)29-11-9-10-25(5,6)19-12-20(26)16-21(15-19)27-7/h12-17H,8-11H2,1-7H3.
What are the key properties of 1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene?
1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene has a molecular weight of 419.01 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene is sourced from PubChem (CID 155459255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).