methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate

C31H29Cl2NO5 — CID 10984625

IUPACmethyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2OC)OC(C)(C)C2C3C2(Cl)Cl)C(=O)c2ccccc2)c1
InChIInChI=1S/C31H29Cl2NO5/c1-30(2)28-25(31(28,32)33)23-15-14-21(26(38-4)27(23)39-30)18-34(29(36)20-10-6-5-7-11-20)22-12-8-9-19(17-22)13-16-24(35)37-3/h5-17,25,28H,18H2,1-4H3/b16-13+
InChIKeyJNKPMCDJWAJRQX-DTQAZKPQSA-N
MW566.48 g/mol
LogP6.79
Rot. Bonds7

About methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate (PubChem CID 10984625) has the molecular formula C31H29Cl2NO5 and a molecular weight of 566.48 g/mol. Its IUPAC name is methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate
PubChem CID10984625
Molecular FormulaC31H29Cl2NO5
Molecular Weight566.48 g/mol
Exact Mass565.14
IUPAC Namemethyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2OC)OC(C)(C)C2C3C2(Cl)Cl)C(=O)c2ccccc2)c1
InChIInChI=1S/C31H29Cl2NO5/c1-30(2)28-25(31(28,32)33)23-15-14-21(26(38-4)27(23)39-30)18-34(29(36)20-10-6-5-7-11-20)22-12-8-9-19(17-22)13-16-24(35)37-3/h5-17,25,28H,18H2,1-4H3/b16-13+
InChIKeyJNKPMCDJWAJRQX-DTQAZKPQSA-N
XLogP6.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.48
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate (CID 10984625) is methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2OC)OC(C)(C)C2C3C2(Cl)Cl)C(=O)c2ccccc2)c1.
What is the InChIKey of methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate?
The InChIKey is JNKPMCDJWAJRQX-DTQAZKPQSA-N. The full InChI is InChI=1S/C31H29Cl2NO5/c1-30(2)28-25(31(28,32)33)23-15-14-21(26(38-4)27(23)39-30)18-34(29(36)20-10-6-5-7-11-20)22-12-8-9-19(17-22)13-16-24(35)37-3/h5-17,25,28H,18H2,1-4H3/b16-13+.
What are the key properties of methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate has a molecular weight of 566.48 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[benzoyl-[(1,1-dichloro-4-methoxy-2,2-dimethyl-1a,7b-dihydrocyclopropa[c]chromen-5-yl)methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10984625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).