methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate

C32H43NO7 — CID 67948023

IUPACmethyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCCc1c(OCCCOc2ccc(C(=O)C=CN(C)C)c(OC)c2CCC)ccc2c1OC(C(=O)OC)CC2
InChIInChI=1S/C32H43NO7/c1-7-10-24-27(15-12-22-13-16-29(32(35)37-6)40-30(22)24)38-20-9-21-39-28-17-14-23(26(34)18-19-33(3)4)31(36-5)25(28)11-8-2/h12,14-15,17-19,29H,7-11,13,16,20-21H2,1-6H3
InChIKeyJPIINUFUAIMEBN-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.57
Rot. Bonds15

About methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate

methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 67948023) has the molecular formula C32H43NO7 and a molecular weight of 553.70 g/mol. Its IUPAC name is methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID67948023
Molecular FormulaC32H43NO7
Molecular Weight553.70 g/mol
Exact Mass553.30
IUPAC Namemethyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCCc1c(OCCCOc2ccc(C(=O)C=CN(C)C)c(OC)c2CCC)ccc2c1OC(C(=O)OC)CC2
InChIInChI=1S/C32H43NO7/c1-7-10-24-27(15-12-22-13-16-29(32(35)37-6)40-30(22)24)38-20-9-21-39-28-17-14-23(26(34)18-19-33(3)4)31(36-5)25(28)11-8-2/h12,14-15,17-19,29H,7-11,13,16,20-21H2,1-6H3
InChIKeyJPIINUFUAIMEBN-UHFFFAOYSA-N
XLogP5.57
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.57
H-Bond Donors ≤ 50
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 methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate (CID 67948023) is methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate is CCCc1c(OCCCOc2ccc(C(=O)C=CN(C)C)c(OC)c2CCC)ccc2c1OC(C(=O)OC)CC2.
What is the InChIKey of methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is JPIINUFUAIMEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO7/c1-7-10-24-27(15-12-22-13-16-29(32(35)37-6)40-30(22)24)38-20-9-21-39-28-17-14-23(26(34)18-19-33(3)4)31(36-5)25(28)11-8-2/h12,14-15,17-19,29H,7-11,13,16,20-21H2,1-6H3.
What are the key properties of methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?
methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 553.70 g/mol, XLogP of 5.57, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 67948023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).