(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C22H27NO5 — CID 71454949

IUPAC(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc(OCCN(C)C)c2)c(OC)c1OC
InChIInChI=1S/C22H27NO5/c1-23(2)13-14-28-17-8-6-7-16(15-17)9-11-19(24)18-10-12-20(25-3)22(27-5)21(18)26-4/h6-12,15H,13-14H2,1-5H3/b11-9+
InChIKeyKFPOQSOYYWBGKX-PKNBQFBNSA-N
MW385.46 g/mol
LogP3.55
Rot. Bonds10

About (E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 71454949) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID71454949
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc(OCCN(C)C)c2)c(OC)c1OC
InChIInChI=1S/C22H27NO5/c1-23(2)13-14-28-17-8-6-7-16(15-17)9-11-19(24)18-10-12-20(25-3)22(27-5)21(18)26-4/h6-12,15H,13-14H2,1-5H3/b11-9+
InChIKeyKFPOQSOYYWBGKX-PKNBQFBNSA-N
XLogP3.55
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 67027032
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
(E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 10316180
(E)-3-(4-ethoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 5379227
(Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22682522
(E)-3-(3,5-difluoro-4-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 10215648
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 69217633
(E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 110178012
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 71454949) is (E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cccc(OCCN(C)C)c2)c(OC)c1OC.
What is the InChIKey of (E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is KFPOQSOYYWBGKX-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H27NO5/c1-23(2)13-14-28-17-8-6-7-16(15-17)9-11-19(24)18-10-12-20(25-3)22(27-5)21(18)26-4/h6-12,15H,13-14H2,1-5H3/b11-9+.
What are the key properties of (E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 385.46 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71454949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).