2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate

C32H27FN2O8 — CID 175720390

IUPAC2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCCOC(=O)C=C)ccc2cc(F)ccc12
InChIInChI=1S/C32H27FN2O8/c1-3-27(36)40-17-15-34-31(38)42-25-13-9-20-7-5-6-8-23(20)29(25)30-24-12-11-22(33)19-21(24)10-14-26(30)43-32(39)35-16-18-41-28(37)4-2/h3-14,19H,1-2,15-18H2,(H,34,38)(H,35,39)
InChIKeyOOTTZVUHVOIYML-UHFFFAOYSA-N
MW586.57 g/mol
LogP5.43
Rot. Bonds11

About 2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate

2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate (PubChem CID 175720390) has the molecular formula C32H27FN2O8 and a molecular weight of 586.57 g/mol. Its IUPAC name is 2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate
PubChem CID175720390
Molecular FormulaC32H27FN2O8
Molecular Weight586.57 g/mol
Exact Mass586.18
IUPAC Name2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCCOC(=O)C=C)ccc2cc(F)ccc12
InChIInChI=1S/C32H27FN2O8/c1-3-27(36)40-17-15-34-31(38)42-25-13-9-20-7-5-6-8-23(20)29(25)30-24-12-11-22(33)19-21(24)10-14-26(30)43-32(39)35-16-18-41-28(37)4-2/h3-14,19H,1-2,15-18H2,(H,34,38)(H,35,39)
InChIKeyOOTTZVUHVOIYML-UHFFFAOYSA-N
XLogP5.43
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate (CID 175720390) is 2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCCOC(=O)C=C)ccc2cc(F)ccc12.
What is the InChIKey of 2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate?
The InChIKey is OOTTZVUHVOIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O8/c1-3-27(36)40-17-15-34-31(38)42-25-13-9-20-7-5-6-8-23(20)29(25)30-24-12-11-22(33)19-21(24)10-14-26(30)43-32(39)35-16-18-41-28(37)4-2/h3-14,19H,1-2,15-18H2,(H,34,38)(H,35,39).
What are the key properties of 2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate?
2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate has a molecular weight of 586.57 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 175720390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).