[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate

C30H34O4 — CID 175207098

IUPAC[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
SMILESC=CCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C30H34O4/c1-4-6-7-8-21-32-27-17-13-26(14-18-27)30(31)34-29-19-11-25(12-20-29)24-9-15-28(16-10-24)33-22-23(3)5-2/h4,9-20,23H,1,5-8,21-22H2,2-3H3/t23-/m0/s1
InChIKeyYMHFQMVWBBEEES-QHCPKHFHSA-N
MW458.60 g/mol
LogP7.73
Rot. Bonds13

About [4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate

[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate (PubChem CID 175207098) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is [4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate.

Molecular Properties

Compound Name[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
PubChem CID175207098
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
SMILESC=CCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C30H34O4/c1-4-6-7-8-21-32-27-17-13-26(14-18-27)30(31)34-29-19-11-25(12-20-29)24-9-15-28(16-10-24)33-22-23(3)5-2/h4,9-20,23H,1,5-8,21-22H2,2-3H3/t23-/m0/s1
InChIKeyYMHFQMVWBBEEES-QHCPKHFHSA-N
XLogP7.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
[4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 102468863

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate?
The IUPAC name of [4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate (CID 175207098) is [4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate.
What is the SMILES notation for [4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate?
The canonical SMILES for [4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate is C=CCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC[C@@H](C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate?
The InChIKey is YMHFQMVWBBEEES-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34O4/c1-4-6-7-8-21-32-27-17-13-26(14-18-27)30(31)34-29-19-11-25(12-20-29)24-9-15-28(16-10-24)33-22-23(3)5-2/h4,9-20,23H,1,5-8,21-22H2,2-3H3/t23-/m0/s1.
What are the key properties of [4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate?
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate has a molecular weight of 458.60 g/mol, XLogP of 7.73, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate is sourced from PubChem (CID 175207098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).