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

C30H35NO5 — CID 10863889

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[(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(=O)C2CCCCC2)c1
InChIInChI=1S/C30H35NO5/c1-30(2)18-17-22-14-15-24(27(35-4)28(22)36-30)20-31(29(33)23-10-6-5-7-11-23)25-12-8-9-21(19-25)13-16-26(32)34-3/h8-9,12-19,23H,5-7,10-11,20H2,1-4H3/b16-13+
InChIKeyHEMCUOLTSONVNP-DTQAZKPQSA-N
MW489.61 g/mol
LogP6.18
Rot. Bonds7

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

methyl (E)-3-[3-[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate (PubChem CID 10863889) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate
PubChem CID10863889
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[(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(=O)C2CCCCC2)c1
InChIInChI=1S/C30H35NO5/c1-30(2)18-17-22-14-15-24(27(35-4)28(22)36-30)20-31(29(33)23-10-6-5-7-11-23)25-12-8-9-21(19-25)13-16-26(32)34-3/h8-9,12-19,23H,5-7,10-11,20H2,1-4H3/b16-13+
InChIKeyHEMCUOLTSONVNP-DTQAZKPQSA-N
XLogP6.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 56.18
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate (CID 10863889) is methyl (E)-3-[3-[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[(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(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate?
The InChIKey is HEMCUOLTSONVNP-DTQAZKPQSA-N. The full InChI is InChI=1S/C30H35NO5/c1-30(2)18-17-22-14-15-24(27(35-4)28(22)36-30)20-31(29(33)23-10-6-5-7-11-23)25-12-8-9-21(19-25)13-16-26(32)34-3/h8-9,12-19,23H,5-7,10-11,20H2,1-4H3/b16-13+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate has a molecular weight of 489.61 g/mol, XLogP of 6.18, 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-[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10863889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).