(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one

C34H49BrO3 — CID 101163513

IUPAC(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)/C=C/c2ccc(OCCCBr)cc2)cc1
InChIInChI=1S/C34H49BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-37-33-24-20-31(21-25-33)34(36)26-19-30-17-22-32(23-18-30)38-29-16-27-35/h17-26H,2-16,27-29H2,1H3/b26-19+
InChIKeyXFOQGSWHJRISGU-LGUFXXKBSA-N
MW585.67 g/mol
LogP10.61
Rot. Bonds23

About (E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one

(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one (PubChem CID 101163513) has the molecular formula C34H49BrO3 and a molecular weight of 585.67 g/mol. Its IUPAC name is (E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
PubChem CID101163513
Molecular FormulaC34H49BrO3
Molecular Weight585.67 g/mol
Exact Mass584.29
IUPAC Name(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)/C=C/c2ccc(OCCCBr)cc2)cc1
InChIInChI=1S/C34H49BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-37-33-24-20-31(21-25-33)34(36)26-19-30-17-22-32(23-18-30)38-29-16-27-35/h17-26H,2-16,27-29H2,1H3/b26-19+
InChIKeyXFOQGSWHJRISGU-LGUFXXKBSA-N
XLogP10.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one (CID 101163513) is (E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCOc1ccc(C(=O)/C=C/c2ccc(OCCCBr)cc2)cc1.
What is the InChIKey of (E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one?
The InChIKey is XFOQGSWHJRISGU-LGUFXXKBSA-N. The full InChI is InChI=1S/C34H49BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-37-33-24-20-31(21-25-33)34(36)26-19-30-17-22-32(23-18-30)38-29-16-27-35/h17-26H,2-16,27-29H2,1H3/b26-19+.
What are the key properties of (E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one?
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one has a molecular weight of 585.67 g/mol, XLogP of 10.61, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 101163513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).