(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate

C24H30O4 — CID 91291919

IUPAC(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
SMILESCCCCCOc1ccc(C=CC(=O)Oc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C24H30O4/c1-3-5-7-19-27-21-11-8-20(9-12-21)10-17-24(25)28-23-15-13-22(14-16-23)26-18-6-4-2/h8-17H,3-7,18-19H2,1-2H3
InChIKeyAYCJNIHQQAJDRI-UHFFFAOYSA-N
MW382.50 g/mol
LogP6.05
Rot. Bonds12

About (4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate

(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate (PubChem CID 91291919) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is (4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
PubChem CID91291919
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
SMILESCCCCCOc1ccc(C=CC(=O)Oc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C24H30O4/c1-3-5-7-19-27-21-11-8-20(9-12-21)10-17-24(25)28-23-15-13-22(14-16-23)26-18-6-4-2/h8-17H,3-7,18-19H2,1-2H3
InChIKeyAYCJNIHQQAJDRI-UHFFFAOYSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
CID 101126500
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate
CID 101442558

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate?
The IUPAC name of (4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate (CID 91291919) is (4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate is CCCCCOc1ccc(C=CC(=O)Oc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate?
The InChIKey is AYCJNIHQQAJDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-3-5-7-19-27-21-11-8-20(9-12-21)10-17-24(25)28-23-15-13-22(14-16-23)26-18-6-4-2/h8-17H,3-7,18-19H2,1-2H3.
What are the key properties of (4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate?
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate has a molecular weight of 382.50 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91291919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).