(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

C22H21IN2O3 — CID 19543465

IUPAC(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(I)cc3)c2)cn1
InChIInChI=1S/C22H21IN2O3/c1-3-25-14-18(13-24-25)21(26)10-4-16-5-11-22(27-2)17(12-16)15-28-20-8-6-19(23)7-9-20/h4-14H,3,15H2,1-2H3/b10-4+
InChIKeyDXPITGNFGUUOAN-ONNFQVAWSA-N
MW488.33 g/mol
LogP4.99
Rot. Bonds8

About (E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19543465) has the molecular formula C22H21IN2O3 and a molecular weight of 488.33 g/mol. Its IUPAC name is (E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19543465
Molecular FormulaC22H21IN2O3
Molecular Weight488.33 g/mol
Exact Mass488.06
IUPAC Name(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(I)cc3)c2)cn1
InChIInChI=1S/C22H21IN2O3/c1-3-25-14-18(13-24-25)21(26)10-4-16-5-11-22(27-2)17(12-16)15-28-20-8-6-19(23)7-9-20/h4-14H,3,15H2,1-2H3/b10-4+
InChIKeyDXPITGNFGUUOAN-ONNFQVAWSA-N
XLogP4.99
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19543396
(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one
CID 19543398
(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543260
(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
CID 19543466
(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19553077
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341
(E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543550
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543385
(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19554681
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543307
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 6283973
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554668

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19543465) is (E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(I)cc3)c2)cn1.
What is the InChIKey of (E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is DXPITGNFGUUOAN-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H21IN2O3/c1-3-25-14-18(13-24-25)21(26)10-4-16-5-11-22(27-2)17(12-16)15-28-20-8-6-19(23)7-9-20/h4-14H,3,15H2,1-2H3/b10-4+.
What are the key properties of (E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 488.33 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19543465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).