(E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

C24H30FNO3 — CID 69217664

IUPAC(E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C(C)(C)C)ccc2OCCN(C)C)cc1F
InChIInChI=1S/C24H30FNO3/c1-24(2,3)18-9-12-22(29-14-13-26(4)5)19(16-18)21(27)10-7-17-8-11-23(28-6)20(25)15-17/h7-12,15-16H,13-14H2,1-6H3/b10-7+
InChIKeyIYQLQPWFZGHNLY-JXMROGBWSA-N
MW399.51 g/mol
LogP4.97
Rot. Bonds8

About (E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

(E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 69217664) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is (E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID69217664
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Name(E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C(C)(C)C)ccc2OCCN(C)C)cc1F
InChIInChI=1S/C24H30FNO3/c1-24(2,3)18-9-12-22(29-14-13-26(4)5)19(16-18)21(27)10-7-17-8-11-23(28-6)20(25)15-17/h7-12,15-16H,13-14H2,1-6H3/b10-7+
InChIKeyIYQLQPWFZGHNLY-JXMROGBWSA-N
XLogP4.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9033187
1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 69217633
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723472
3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69217555
(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71454949
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990586
3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69216080
N-butan-2-yl-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 103597846
3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891151
(E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one
CID 10020096
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 76862912

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 69217664) is (E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(C(C)(C)C)ccc2OCCN(C)C)cc1F.
What is the InChIKey of (E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is IYQLQPWFZGHNLY-JXMROGBWSA-N. The full InChI is InChI=1S/C24H30FNO3/c1-24(2,3)18-9-12-22(29-14-13-26(4)5)19(16-18)21(27)10-7-17-8-11-23(28-6)20(25)15-17/h7-12,15-16H,13-14H2,1-6H3/b10-7+.
What are the key properties of (E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 399.51 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 69217664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).