(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal

C24H30O4 — CID 146247260

IUPAC(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal
SMILESCCCCOCCOc1ccc(-c2ccc(OC(C)C)c(/C=C/C=O)c2)cc1
InChIInChI=1S/C24H30O4/c1-4-5-15-26-16-17-27-23-11-8-20(9-12-23)21-10-13-24(28-19(2)3)22(18-21)7-6-14-25/h6-14,18-19H,4-5,15-17H2,1-3H3/b7-6+
InChIKeyBKJQHPWTAIDRFF-VOTSOKGWSA-N
MW382.50 g/mol
LogP5.55
Rot. Bonds12

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal (PubChem CID 146247260) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal
PubChem CID146247260
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal
SMILESCCCCOCCOc1ccc(-c2ccc(OC(C)C)c(/C=C/C=O)c2)cc1
InChIInChI=1S/C24H30O4/c1-4-5-15-26-16-17-27-23-11-8-20(9-12-23)21-10-13-24(28-19(2)3)22(18-21)7-6-14-25/h6-14,18-19H,4-5,15-17H2,1-3H3/b7-6+
InChIKeyBKJQHPWTAIDRFF-VOTSOKGWSA-N
XLogP5.55
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 ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal
CID 146247056
1-ethoxy-2-[(E)-prop-1-enyl]-4-[4-(2-propoxyethoxy)phenyl]benzene
CID 146247123
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158231222
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 154596282
ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate
CID 142370018
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
CID 90999154
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
CID 162476664
1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
CID 162476675
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 162152853

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal?
The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal (CID 146247260) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal?
The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal is CCCCOCCOc1ccc(-c2ccc(OC(C)C)c(/C=C/C=O)c2)cc1.
What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal?
The InChIKey is BKJQHPWTAIDRFF-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H30O4/c1-4-5-15-26-16-17-27-23-11-8-20(9-12-23)21-10-13-24(28-19(2)3)22(18-21)7-6-14-25/h6-14,18-19H,4-5,15-17H2,1-3H3/b7-6+.
What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal?
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal has a molecular weight of 382.50 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal is sourced from PubChem (CID 146247260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).