1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene

C27H32O4 — CID 89342263

IUPAC1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene
SMILESCCC(C)c1ccc(OC(COC)OCCOc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C27H32O4/c1-4-21(2)22-14-16-24(17-15-22)31-27(20-28-3)30-19-18-29-26-13-9-8-12-25(26)23-10-6-5-7-11-23/h5-17,21,27H,4,18-20H2,1-3H3
InChIKeyDTLULRSBKWFBCM-UHFFFAOYSA-N
MW420.55 g/mol
LogP6.31
Rot. Bonds12

About 1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene

1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene (PubChem CID 89342263) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene
PubChem CID89342263
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene
SMILESCCC(C)c1ccc(OC(COC)OCCOc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C27H32O4/c1-4-21(2)22-14-16-24(17-15-22)31-27(20-28-3)30-19-18-29-26-13-9-8-12-25(26)23-10-6-5-7-11-23/h5-17,21,27H,4,18-20H2,1-3H3
InChIKeyDTLULRSBKWFBCM-UHFFFAOYSA-N
XLogP6.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene
CID 126552361
2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene
CID 89251301
1-phenyl-2-(2-propan-2-yloxyethoxy)benzene
CID 71073529
[3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol
CID 58030816
2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene
CID 89251443
2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde
CID 2231461
(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012070
1-[(2S)-2-methylbutoxy]-2-phenylbenzene
CID 57221058
1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene
CID 59950376
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate
CID 158241153
1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene?
The IUPAC name of 1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene (CID 89342263) is 1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene?
The canonical SMILES for 1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene is CCC(C)c1ccc(OC(COC)OCCOc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene?
The InChIKey is DTLULRSBKWFBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-4-21(2)22-14-16-24(17-15-22)31-27(20-28-3)30-19-18-29-26-13-9-8-12-25(26)23-10-6-5-7-11-23/h5-17,21,27H,4,18-20H2,1-3H3.
What are the key properties of 1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene?
1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene has a molecular weight of 420.55 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene is sourced from PubChem (CID 89342263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).