ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C29H30ClNO7 — CID 67080842

About ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080842) has the molecular formula C29H30ClNO7 and a molecular weight of 540.01 g/mol. Its IUPAC name is ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• PubChem CID: 67080842
• Molecular Formula: C29H30ClNO7
• Molecular Weight: 540.01 g/mol
• Exact Mass: 539.17
• IUPAC Name: ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• SMILES: CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NC(Cc4ccc(OC)cc4)OC)cc3)c(Cl)cc21
• InChI: InChI=1S/C29H30ClNO7/c1-4-36-29(33)22-13-14-37-25-17-26(24(30)16-23(22)25)38-21-11-7-19(8-12-21)28(32)31-27(35-3)15-18-5-9-20(34-2)10-6-18/h5-12,16-17,22,27H,4,13-15H2,1-3H3,(H,31,32)
• InChIKey: JGUVODSTZZGWFS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.01
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The IUPAC name of ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080842) is ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

What is the SMILES notation for ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The canonical SMILES for ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NC(Cc4ccc(OC)cc4)OC)cc3)c(Cl)cc21.

What is the InChIKey of ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The InChIKey is JGUVODSTZZGWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO7/c1-4-36-29(33)22-13-14-37-25-17-26(24(30)16-23(22)25)38-21-11-7-19(8-12-21)28(32)31-27(35-3)15-18-5-9-20(34-2)10-6-18/h5-12,16-17,22,27H,4,13-15H2,1-3H3,(H,31,32).

What are the key properties of ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 540.01 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).