2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate

C37H33NO5 — CID 58876598

IUPAC2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(CCOC(=O)C=C)cc(N(c2ccc(OC)cc2)c2ccc3c(ccc4ccccc43)c2)c1
InChIInChI=1S/C37H33NO5/c1-4-36(39)42-20-18-26-22-27(19-21-43-37(40)5-2)24-32(23-26)38(30-12-15-33(41-3)16-13-30)31-14-17-35-29(25-31)11-10-28-8-6-7-9-34(28)35/h4-17,22-25H,1-2,18-21H2,3H3
InChIKeySNYMBAVLNAWYTB-UHFFFAOYSA-N
MW571.67 g/mol
LogP8.01
Rot. Bonds12

About 2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate

2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate (PubChem CID 58876598) has the molecular formula C37H33NO5 and a molecular weight of 571.67 g/mol. Its IUPAC name is 2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate
PubChem CID58876598
Molecular FormulaC37H33NO5
Molecular Weight571.67 g/mol
Exact Mass571.24
IUPAC Name2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(CCOC(=O)C=C)cc(N(c2ccc(OC)cc2)c2ccc3c(ccc4ccccc43)c2)c1
InChIInChI=1S/C37H33NO5/c1-4-36(39)42-20-18-26-22-27(19-21-43-37(40)5-2)24-32(23-26)38(30-12-15-33(41-3)16-13-30)31-14-17-35-29(25-31)11-10-28-8-6-7-9-34(28)35/h4-17,22-25H,1-2,18-21H2,3H3
InChIKeySNYMBAVLNAWYTB-UHFFFAOYSA-N
XLogP8.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate (CID 58876598) is 2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1cc(CCOC(=O)C=C)cc(N(c2ccc(OC)cc2)c2ccc3c(ccc4ccccc43)c2)c1.
What is the InChIKey of 2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate?
The InChIKey is SNYMBAVLNAWYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33NO5/c1-4-36(39)42-20-18-26-22-27(19-21-43-37(40)5-2)24-32(23-26)38(30-12-15-33(41-3)16-13-30)31-14-17-35-29(25-31)11-10-28-8-6-7-9-34(28)35/h4-17,22-25H,1-2,18-21H2,3H3.
What are the key properties of 2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate?
2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate has a molecular weight of 571.67 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 58876598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).