phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate

C18H14ClNO5 — CID 19018393

IUPACphenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate
SMILESCCOc1oc(=O)c2cc(NC(=O)Oc3ccccc3)ccc2c1Cl
InChIInChI=1S/C18H14ClNO5/c1-2-23-17-15(19)13-9-8-11(10-14(13)16(21)25-17)20-18(22)24-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,20,22)
InChIKeyKRBQLMWPIDLWOC-UHFFFAOYSA-N
MW359.77 g/mol
LogP4.46
Rot. Bonds4

About phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate

phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate (PubChem CID 19018393) has the molecular formula C18H14ClNO5 and a molecular weight of 359.77 g/mol. Its IUPAC name is phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate.

Molecular Properties

Compound Namephenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate
PubChem CID19018393
Molecular FormulaC18H14ClNO5
Molecular Weight359.77 g/mol
Exact Mass359.06
IUPAC Namephenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate
SMILESCCOc1oc(=O)c2cc(NC(=O)Oc3ccccc3)ccc2c1Cl
InChIInChI=1S/C18H14ClNO5/c1-2-23-17-15(19)13-9-8-11(10-14(13)16(21)25-17)20-18(22)24-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,20,22)
InChIKeyKRBQLMWPIDLWOC-UHFFFAOYSA-N
XLogP4.46
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate?
The IUPAC name of phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate (CID 19018393) is phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate.
What is the SMILES notation for phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate?
The canonical SMILES for phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate is CCOc1oc(=O)c2cc(NC(=O)Oc3ccccc3)ccc2c1Cl.
What is the InChIKey of phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate?
The InChIKey is KRBQLMWPIDLWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5/c1-2-23-17-15(19)13-9-8-11(10-14(13)16(21)25-17)20-18(22)24-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,20,22).
What are the key properties of phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate?
phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate has a molecular weight of 359.77 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate is sourced from PubChem (CID 19018393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).