methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate

C25H27NO5 — CID 10895098

IUPACmethyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2OC)OC(C)(C)C=C3)C(C)=O)c1
InChIInChI=1S/C25H27NO5/c1-17(27)26(21-8-6-7-18(15-21)9-12-22(28)29-4)16-20-11-10-19-13-14-25(2,3)31-24(19)23(20)30-5/h6-15H,16H2,1-5H3/b12-9+
InChIKeyXIYYAVUKLQNMRQ-FMIVXFBMSA-N
MW421.49 g/mol
LogP4.62
Rot. Bonds6

About methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate (PubChem CID 10895098) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate
PubChem CID10895098
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namemethyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2OC)OC(C)(C)C=C3)C(C)=O)c1
InChIInChI=1S/C25H27NO5/c1-17(27)26(21-8-6-7-18(15-21)9-12-22(28)29-4)16-20-11-10-19-13-14-25(2,3)31-24(19)23(20)30-5/h6-15H,16H2,1-5H3/b12-9+
InChIKeyXIYYAVUKLQNMRQ-FMIVXFBMSA-N
XLogP4.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate
CID 10984086
N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclopropanecarboxamide
CID 59205468
N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide
CID 70907869
N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide
CID 89090227
N-(6-formylnaphthalen-1-yl)-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]cyclopropanecarboxamide
CID 89090224
2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide
CID 56665512
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 59205472
methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate
CID 10863736
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 140902107
methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 145157219

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate (CID 10895098) is methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2OC)OC(C)(C)C=C3)C(C)=O)c1.
What is the InChIKey of methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate?
The InChIKey is XIYYAVUKLQNMRQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H27NO5/c1-17(27)26(21-8-6-7-18(15-21)9-12-22(28)29-4)16-20-11-10-19-13-14-25(2,3)31-24(19)23(20)30-5/h6-15H,16H2,1-5H3/b12-9+.
What are the key properties of methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate has a molecular weight of 421.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[acetyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10895098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).