(E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide

C22H23NO5 — CID 99997222

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
SMILESCOc1ccc2c(c1)[C@H](NC(=O)/C=C/c1ccc3c(c1)OCO3)CC(C)(C)O2
InChIInChI=1S/C22H23NO5/c1-22(2)12-17(16-11-15(25-3)6-8-18(16)28-22)23-21(24)9-5-14-4-7-19-20(10-14)27-13-26-19/h4-11,17H,12-13H2,1-3H3,(H,23,24)/b9-5+/t17-/m1/s1
InChIKeyPEXBYQWPUWZDNP-HFTQHKIXSA-N
MW381.43 g/mol
LogP3.86
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide (PubChem CID 99997222) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
PubChem CID99997222
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
SMILESCOc1ccc2c(c1)[C@H](NC(=O)/C=C/c1ccc3c(c1)OCO3)CC(C)(C)O2
InChIInChI=1S/C22H23NO5/c1-22(2)12-17(16-11-15(25-3)6-8-18(16)28-22)23-21(24)9-5-14-4-7-19-20(10-14)27-13-26-19/h4-11,17H,12-13H2,1-3H3,(H,23,24)/b9-5+/t17-/m1/s1
InChIKeyPEXBYQWPUWZDNP-HFTQHKIXSA-N
XLogP3.86
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
CID 99996714
(E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 99998718
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
(E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
CID 132653752
(E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
CID 132654779
1-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-propylurea
CID 100748889
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
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylsulfanylacetamide
CID 132653944

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide (CID 99997222) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide is COc1ccc2c(c1)[C@H](NC(=O)/C=C/c1ccc3c(c1)OCO3)CC(C)(C)O2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide?
The InChIKey is PEXBYQWPUWZDNP-HFTQHKIXSA-N. The full InChI is InChI=1S/C22H23NO5/c1-22(2)12-17(16-11-15(25-3)6-8-18(16)28-22)23-21(24)9-5-14-4-7-19-20(10-14)27-13-26-19/h4-11,17H,12-13H2,1-3H3,(H,23,24)/b9-5+/t17-/m1/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide has a molecular weight of 381.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide is sourced from PubChem (CID 99997222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).