[2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone

C27H27NO3 — CID 45140591

IUPAC[2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone
SMILESC#CCOc1ccc(NCc2cccc(OC)c2)c(C(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C27H27NO3/c1-5-15-31-24-13-14-26(28-18-20-7-6-8-23(16-20)30-4)25(17-24)27(29)22-11-9-21(10-12-22)19(2)3/h1,6-14,16-17,19,28H,15,18H2,2-4H3
InChIKeyPHYZOJJOSVYADS-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.67
Rot. Bonds9

About [2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone

[2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone (PubChem CID 45140591) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone
PubChem CID45140591
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone
SMILESC#CCOc1ccc(NCc2cccc(OC)c2)c(C(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C27H27NO3/c1-5-15-31-24-13-14-26(28-18-20-7-6-8-23(16-20)30-4)25(17-24)27(29)22-11-9-21(10-12-22)19(2)3/h1,6-14,16-17,19,28H,15,18H2,2-4H3
InChIKeyPHYZOJJOSVYADS-UHFFFAOYSA-N
XLogP5.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone (CID 45140591) is [2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone is C#CCOc1ccc(NCc2cccc(OC)c2)c(C(=O)c2ccc(C(C)C)cc2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is PHYZOJJOSVYADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-5-15-31-24-13-14-26(28-18-20-7-6-8-23(16-20)30-4)25(17-24)27(29)22-11-9-21(10-12-22)19(2)3/h1,6-14,16-17,19,28H,15,18H2,2-4H3.
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone?
[2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 413.52 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 45140591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).