(E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one

C22H24O3 — CID 118199631

IUPAC(E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc3c(c2)CCC(C)(C)O3)ccc1C
InChIInChI=1S/C22H24O3/c1-15-5-8-17(14-21(15)24-4)19(23)9-6-16-7-10-20-18(13-16)11-12-22(2,3)25-20/h5-10,13-14H,11-12H2,1-4H3/b9-6+
InChIKeyNEJHMSZHBKUKKP-RMKNXTFCSA-N
MW336.43 g/mol
LogP5.00
Rot. Bonds4

About (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one

(E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one (PubChem CID 118199631) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one
PubChem CID118199631
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name(E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc3c(c2)CCC(C)(C)O3)ccc1C
InChIInChI=1S/C22H24O3/c1-15-5-8-17(14-21(15)24-4)19(23)9-6-16-7-10-20-18(13-16)11-12-22(2,3)25-20/h5-10,13-14H,11-12H2,1-4H3/b9-6+
InChIKeyNEJHMSZHBKUKKP-RMKNXTFCSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate
CID 44584092
1-(2,4-dihydroxyphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-en-1-one
CID 74830747
(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 118057441
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 3876210

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one (CID 118199631) is (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc3c(c2)CCC(C)(C)O3)ccc1C.
What is the InChIKey of (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one?
The InChIKey is NEJHMSZHBKUKKP-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H24O3/c1-15-5-8-17(14-21(15)24-4)19(23)9-6-16-7-10-20-18(13-16)11-12-22(2,3)25-20/h5-10,13-14H,11-12H2,1-4H3/b9-6+.
What are the key properties of (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one?
(E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one has a molecular weight of 336.43 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 118199631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).