(E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide

C22H25NO4 — CID 99998718

IUPAC(E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc2c(c1)[C@@H](NC(=O)/C=C/c1ccccc1OC)CC(C)(C)O2
InChIInChI=1S/C22H25NO4/c1-22(2)14-18(17-13-16(25-3)10-11-20(17)27-22)23-21(24)12-9-15-7-5-6-8-19(15)26-4/h5-13,18H,14H2,1-4H3,(H,23,24)/b12-9+/t18-/m0/s1
InChIKeyIXPDTDURQLCTML-PEKVBPLLSA-N
MW367.45 g/mol
LogP4.14
Rot. Bonds5

About (E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 99998718) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID99998718
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc2c(c1)[C@@H](NC(=O)/C=C/c1ccccc1OC)CC(C)(C)O2
InChIInChI=1S/C22H25NO4/c1-22(2)14-18(17-13-16(25-3)10-11-20(17)27-22)23-21(24)12-9-15-7-5-6-8-19(15)26-4/h5-13,18H,14H2,1-4H3,(H,23,24)/b12-9+/t18-/m0/s1
InChIKeyIXPDTDURQLCTML-PEKVBPLLSA-N
XLogP4.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
CID 99996975
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
CID 99997222
(E)-3-(4-methoxyphenyl)-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
CID 99996714
(E)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 100695082
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylpropanamide
CID 95875389
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylpropanamide
CID 100670635
1-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746490
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746497
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylsulfanylacetamide
CID 132653944
3-fluoro-4-methoxy-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100614396
3-chloro-4-methoxy-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133209935
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methylphenoxy)butanamide
CID 132657768

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide (CID 99998718) is (E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccc2c(c1)[C@@H](NC(=O)/C=C/c1ccccc1OC)CC(C)(C)O2.
What is the InChIKey of (E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is IXPDTDURQLCTML-PEKVBPLLSA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(2)14-18(17-13-16(25-3)10-11-20(17)27-22)23-21(24)12-9-15-7-5-6-8-19(15)26-4/h5-13,18H,14H2,1-4H3,(H,23,24)/b12-9+/t18-/m0/s1.
What are the key properties of (E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 367.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 99998718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).